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

Formula:C17H12N4O4IS Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-iodo-6-nitro-4-[(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-iodo-6-nitro-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenolate
MolecularFormula	C17H12N4O4IS
Smiles	[O-]c(c([N+]([O-])=O)cc(/C=N\N(C=Nc1c2c(CCCC3)c3s1)C2=O)c1)c1I
InChI	InChI=1S/C17H13IN4O4S/c18-11-5-9(6-12(15(11)23)22(25)26)7-20-21-8-19-16-14(17(21)24)10-3-1-2-4-13(10)27-16/h5-8,23H,1-4H2/p-1
InChIK	YAIPMYZPEGIJID-UHFFFAOYSA-M
TotalMolweight	495.272
Molweight	495.272
MonoisotopicMass	494.962399
CLogP	1.2768
CLogS	-6.231
H Acceptors	8
TotalSurfaceArea	292.05
Relative PSA	0.3584
PolarSurfaceArea	142.15
Druglikeness	-3.3817
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.51852
Fragments	1
Non HAtoms	27
NonCHAtoms	10
Electronegative Atoms	10
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-iodo-6-nitro-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenolate | 2 - 2-iodo-6-nitro-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenolate

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