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MolName : 2-[(5Z)-4-oxo-5-[[5-(4-sulfamoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

MolecularFormula : C18H14N2O8S3

Smiles : NS(c(cc1)ccc1-c1ccc(/C=C(/C(N2C(CC(O)=O)C(O)=O)=O)\SC2=S)o1)(=O)=O

InChI : InChI=1S/C18H14N2O8S3/c19-31(26,27)11-4-1-9(2-5-11)13-6-3-10(28-13)7-14-16(23)20(18(29)30-14)12(17(24)25)8-15(21)22/h1-7,12H,8H2,(H,21,22)(H,24,25)(H2,19,26,27)/t12-/m0/s1

InChIK : WEABFHOLFYHSCQ-LBPRGKRZSA-N

TotalMolweight : 482.513

Molweight : 482.513

MonoisotopicMass : 481.991228

CLogP : -0.2326

CLogS : -4.395

H Acceptors : 10

H Donors : 3

TotalSurfaceArea : 323.73

Relative PSA : 0.5323

PolarSurfaceArea : 233.98

Druglikeness : 4.4643

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.54839

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 7

Symmetricatoms : 3

Amides : 2

AcidicOxygens : 2

StereoCon : racemate