(E)-4-[4-(4-nitrophenyl)sulfanylanilino]-4-oxobut-2-enoic acid

Formula:C16H12N2O5S Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-4-[4-(4-nitrophenyl)sulfanylanilino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[4-(4-nitrophenyl)sulfanylanilino]-4-oxobut-2-enoic acid
MolecularFormula	C16H12N2O5S
Smiles	[O-][N+](c(cc1)ccc1Sc(cc1)ccc1NC(/C=C/C(O)=O)=O)=O
InChI	InChI=1S/C16H12N2O5S/c19-15(9-10-16(20)21)17-11-1-5-13(6-2-11)24-14-7-3-12(4-8-14)18(22)23/h1-10H,(H,17,19)(H,20,21)
InChIK	ATCOHMJTBLINCC-UHFFFAOYSA-N
TotalMolweight	344.346
Molweight	344.346
MonoisotopicMass	344.046693
CLogP	1.6431
CLogS	-3.991
H Acceptors	7
H Donors	2
TotalSurfaceArea	253.99
Relative PSA	0.38801
PolarSurfaceArea	137.52
Druglikeness	-3.5614
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.70833
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Symmetricatoms	4
Amides	1
AcidicOxygens	2
StereoCon

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