InChI=1/C7H4N2OS2/c10-6-5(12-7(11)9-6)4-2-1-3-8-4/h1-3H,(H,9,10,11)/b5-4-

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Inherent Properties, Identifiers and References

ChemSpider ID:	15155650
Empirical Formula:	C₇H₄N₂OS₂
Molecular Weight:	196.2495
Nominal Mass:	196 Da
Average Mass:	196.2495 Da
Monoisotopic Mass:	195.976503 Da

Systematic Name:

SMILES:

O=C2NC(=S)S\C2=C1/N=C\C=C1

InChI:

InChI=1/C7H4N2OS2/c10-6-5(12-7(11)9-6)4-2-1-3-8-4/h1-3H,(H,9,10,11)/b5-4-

InChIKey:

FEINLVAOBFVAKS-PLNGDYQABT

Predicted Properties

LogP:		# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	4.31	ACD/KOC (pH 7.4):	1
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	0	Polar Surface Area:	98.85 Å²
Index of Refraction:	1.829	Molar Refractivity:	51.8 cm³
Molar Volume:	118 cm³	Polarizability:	20.53 10^-24cm³
Surface Tension:	67.5 dyne/cm	Density:	1.66 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

SimBioSys LASSO

Descriptors: 0, 0, 0, 2, 1, 0, 0, 2, 0, 0, 0, 0, 0, 2, 0, 3, 10, 2, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	ALR2, aldose reductase	1ah3	1.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.93
Kinases	SRC, tyrosine kinase SRC	2src	0.81
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.71
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.69
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.62
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.55
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.49
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.15
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.07
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.04
Kinases	TK, thymidine kinase	1kim	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Other Enzymes	NA, neuraminidase	1a4g	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Serine Proteases	Trypsin	1bju	0.00