2-nitro-4-[(Z)-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]hydrazinylidene]methyl]phenolate

Formula:C19H16N5O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-nitro-4-[(Z)-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]hydrazinylidene]methyl]phenolate is a drug-like molecule.

MolName	2-nitro-4-[(Z)-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]hydrazinylidene]methyl]phenolate
MolecularFormula	C19H16N5O5S
Smiles	[O-]c(ccc(/C=N\NC(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)=O)c1)c1[N+]([O-])=O
InChI	InChI=1S/C19H17N5O5S/c25-14-6-5-11(7-13(14)24(28)29)8-21-22-16(26)9-23-10-20-18-17(19(23)27)12-3-1-2-4-15(12)30-18/h5-8,10,25H,1-4,9H2,(H,22,26)/p-1
InChIK	IZCVDDQIQUHCAF-UHFFFAOYSA-M
TotalMolweight	426.432
Molweight	426.432
MonoisotopicMass	426.087215
CLogP	0.3685
CLogS	-5.125
H Acceptors	10
H Donors	1
TotalSurfaceArea	308.74
Relative PSA	0.41838
PolarSurfaceArea	171.25
Druglikeness	-1.4613
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.56667
Fragments	1
Non HAtoms	30
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Amides	1
AcidicOxygens	1
StereoCon

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1 - 2-nitro-4-[(Z)-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]hydrazinylidene]methyl]phenolate | 2 - 2-nitro-4-[(Z)-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]hydrazinylidene]methyl]phenolate

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