2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

Formula:C16H13NO5S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is a drug-like molecule.

MolName	2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
MolecularFormula	C16H13NO5S2
Smiles	OC(CC(C(O)=O)N(C(/C(/S1)=C\C=C\c2ccccc2)=O)C1=S)=O
InChI	InChI=1S/C16H13NO5S2/c18-13(19)9-11(15(21)22)17-14(20)12(24-16(17)23)8-4-7-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,18,19)(H,21,22)/t11-/m0/s1
InChIK	HHZNREZBHSAEEX-NSHDSACASA-N
TotalMolweight	363.413
Molweight	363.413
MonoisotopicMass	363.023514
CLogP	0.7211
CLogS	-3.348
H Acceptors	6
H Donors	2
TotalSurfaceArea	263.68
Relative PSA	0.43371
PolarSurfaceArea	152.3
Druglikeness	2.1416
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.58333
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	6
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon	racemate

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