3-[(Z)-(3-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Formula:C17H14N4O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[(Z)-(3-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.

MolName	3-[(Z)-(3-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
MolecularFormula	C17H14N4O3S
Smiles	[O-][N+](c1cccc(/C=N\N(C=Nc2c3c(CCCC4)c4s2)C3=O)c1)=O
InChI	InChI=1S/C17H14N4O3S/c22-17-15-13-6-1-2-7-14(13)25-16(15)18-10-20(17)19-9-11-4-3-5-12(8-11)21(23)24/h3-5,8-10H,1-2,6-7H2
InChIK	BVRXMSDCBNIXNH-UHFFFAOYSA-N
TotalMolweight	354.389
Molweight	354.389
MonoisotopicMass	354.078661
CLogP	2.7634
CLogS	-5.511
H Acceptors	7
TotalSurfaceArea	258.24
Relative PSA	0.35002
PolarSurfaceArea	119.09
Druglikeness	-3.7632
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.56
Fragments	1
Non HAtoms	25
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	5
AcidicOxygens	1
StereoCon

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1 - 3-[(Z)-(3-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-(3-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

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