2-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4-nitrophenolate

Formula:C21H16N3O7S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4-nitrophenolate is a drug-like molecule.

MolName	2-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4-nitrophenolate
MolecularFormula	C21H16N3O7S2
Smiles	[O-]c(ccc([N+]([O-])=O)c1)c1NC(CCCN(C(/C(/S1)=C/c(cc2)cc3c2OCO3)=O)C1=S)=O
InChI	InChI=1S/C21H17N3O7S2/c25-15-5-4-13(24(28)29)10-14(15)22-19(26)2-1-7-23-20(27)18(33-21(23)32)9-12-3-6-16-17(8-12)31-11-30-16/h3-6,8-10,25H,1-2,7,11H2,(H,22,26)/p-1
InChIK	MMCHCWGFGMYKDU-UHFFFAOYSA-M
TotalMolweight	486.504
Molweight	486.504
MonoisotopicMass	486.042967
CLogP	0.3644
CLogS	-5.827
H Acceptors	10
H Donors	1
TotalSurfaceArea	344.43
Relative PSA	0.43922
PolarSurfaceArea	194.14
Druglikeness	-1.0485
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.57576
Fragments	1
Non HAtoms	33
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Amides	2
AcidicOxygens	1
StereoCon

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1 - 2-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4-nitrophenolate | 2 - 2-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4-nitrophenolate

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