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

MolecularFormula : C18H12NO6BrS2

Smiles : OC(CC(C(O)=O)N(C(/C(/S1)=C/c2ccc(-c(cc3)ccc3Br)o2)=O)C1=S)=O

InChI : InChI=1S/C18H12BrNO6S2/c19-10-3-1-9(2-4-10)13-6-5-11(26-13)7-14-16(23)20(18(27)28-14)12(17(24)25)8-15(21)22/h1-7,12H,8H2,(H,21,22)(H,24,25)/t12-/m0/s1

InChIK : KLTFJVAILHPIBO-LBPRGKRZSA-N

TotalMolweight : 482.33

Molweight : 482.33

MonoisotopicMass : 480.92894

CLogP : 1.7286

CLogS : -5.33

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 305.26

Relative PSA : 0.42085

PolarSurfaceArea : 165.44

Druglikeness : 1.0699

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57143

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 6

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 2

StereoCon : racemate