MolName : (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione |
MolecularFormula : C28H20N3O5ClS2 |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Cl)c1)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O |
InChI : InChI=1S/C28H20ClN3O5S2/c29-19-8-4-7-17(13-19)23-22(24(33)18-9-10-20-21(14-18)37-12-11-36-20)25(34)26(35)32(23)27-30-31-28(39-27)38-15-16-5-2-1-3-6-16/h1-10,13-14,23,33H,11-12,15H2/t23-/m1/s1 |
InChIK : CSKNSVKEPCQGTQ-HSZRJFAPSA-N |
TotalMolweight : 578.068 |
Molweight : 578.068 |
MonoisotopicMass : 577.053289 |
CLogP : 5.3182 |
CLogS : -7.119 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 400.76 |
Relative PSA : 0.30572 |
PolarSurfaceArea : 155.39 |
Druglikeness : -5.7869 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48718 |
Fragments : 1 |
Non HAtoms : 39 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 23 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |