MolName : (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
MolecularFormula : C35H26N3O6ClS2 |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nnc(SCc(cccc3)c3Cl)s2)/C1=O |
InChI : InChI=1S/C35H26ClN3O6S2/c36-26-12-5-4-9-24(26)20-46-35-38-37-34(47-35)39-30(22-10-6-11-25(17-22)45-19-21-7-2-1-3-8-21)29(32(41)33(39)42)31(40)23-13-14-27-28(18-23)44-16-15-43-27/h1-14,17-18,30,40H,15-16,19-20H2/t30-/m1/s1 |
InChIK : ZFEYBRVWBRBPHQ-SSEXGKCCSA-N |
TotalMolweight : 684.191 |
Molweight : 684.191 |
MonoisotopicMass : 683.095154 |
CLogP : 6.6663 |
CLogS : -8.46 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 484.28 |
Relative PSA : 0.27364 |
PolarSurfaceArea : 164.62 |
Druglikeness : -5.7869 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42553 |
Fragments : 1 |
Non HAtoms : 47 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Rings Closures : 7 |
Small Rings : 7 |
Aromatic Rings : 5 |
Aromatic Atoms : 29 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |