MolName : (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione |
MolecularFormula : C28H18N3O5Cl2FS2 |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cccc1)c1F)N(C1=O)c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)/C1=O |
InChI : InChI=1S/C28H18Cl2FN3O5S2/c29-16-7-5-15(18(30)12-16)13-40-28-33-32-27(41-28)34-23(17-3-1-2-4-19(17)31)22(25(36)26(34)37)24(35)14-6-8-20-21(11-14)39-10-9-38-20/h1-8,11-12,23,35H,9-10,13H2/t23-/m1/s1 |
InChIK : FPVFTTCDKDOMTH-HSZRJFAPSA-N |
TotalMolweight : 630.503 |
Molweight : 630.503 |
MonoisotopicMass : 629.004894 |
CLogP : 6.025 |
CLogS : -8.169 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 422.53 |
Relative PSA : 0.28997 |
PolarSurfaceArea : 155.39 |
Druglikeness : -7.1269 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4878 |
Fragments : 1 |
Non HAtoms : 41 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 23 |
Sp3Atoms : 8 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |