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

Formula:C17H13N4O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-nitro-6-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenolate is a drug-like molecule.

MolName	2-nitro-6-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenolate
MolecularFormula	C17H13N4O4S
Smiles	[O-]c1c(/C=N\N(C=Nc2c3c(CCCC4)c4s2)C3=O)cccc1[N+]([O-])=O
InChI	InChI=1S/C17H14N4O4S/c22-15-10(4-3-6-12(15)21(24)25)8-19-20-9-18-16-14(17(20)23)11-5-1-2-7-13(11)26-16/h3-4,6,8-9,22H,1-2,5,7H2/p-1
InChIK	ZJOUXUIKFKTCMF-UHFFFAOYSA-M
TotalMolweight	369.38
Molweight	369.38
MonoisotopicMass	369.065751
CLogP	0.8397
CLogS	-5.215
H Acceptors	8
TotalSurfaceArea	265.77
Relative PSA	0.39384
PolarSurfaceArea	142.15
Druglikeness	-3.7694
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.53846
Fragments	1
Non HAtoms	26
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	6
AcidicOxygens	1
StereoCon

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

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