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

Formula:C17H15NO5S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is a drug-like molecule.

MolName	2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
MolecularFormula	C17H15NO5S2
Smiles	OC(CCC(C(O)=O)N(C(/C(/S1)=C/C=C/c2ccccc2)=O)C1=S)=O
InChI	InChI=1S/C17H15NO5S2/c19-14(20)10-9-12(16(22)23)18-15(21)13(25-17(18)24)8-4-7-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,19,20)(H,22,23)/t12-/m0/s1
InChIK	WVIZYGPBNNJIBH-LBPRGKRZSA-N
TotalMolweight	377.44
Molweight	377.44
MonoisotopicMass	377.039164
CLogP	1.1755
CLogS	-3.618
H Acceptors	6
H Donors	2
TotalSurfaceArea	277.44
Relative PSA	0.4122
PolarSurfaceArea	152.3
Druglikeness	0.66156
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.6
Fragments	1
Non HAtoms	25
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	7
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	7
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon	racemate

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