3-[6-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid

Formula:C21H20N2O4S3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[6-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid is a drug-like molecule.

MolName	3-[6-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
MolecularFormula	C21H20N2O4S3
Smiles	OC(c1cccc(NC(CCCCCN(C(/C(/S2)=C\c3cccs3)=O)C2=S)=O)c1)=O
InChI	InChI=1S/C21H20N2O4S3/c24-18(22-15-7-4-6-14(12-15)20(26)27)9-2-1-3-10-23-19(25)17(30-21(23)28)13-16-8-5-11-29-16/h4-8,11-13H,1-3,9-10H2,(H,22,24)(H,26,27)
InChIK	ABPIYVPRZQXCFF-UHFFFAOYSA-N
TotalMolweight	460.598
Molweight	460.598
MonoisotopicMass	460.058518
CLogP	3.3588
CLogS	-5.515
H Acceptors	6
H Donors	2
TotalSurfaceArea	340.53
Relative PSA	0.3908
PolarSurfaceArea	172.34
Druglikeness	-2.9389
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.63333
Fragments	1
Non HAtoms	30
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	9
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	8
Amides	2
AcidicOxygens	1
StereoCon

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1 - 3-[6-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid | 2 - 3-[6-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid

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