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-(3-hydroxyphenyl)pyrrolidine-2,3-dione |
MolecularFormula : C28H19N3O6Cl2S2 |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(C1=O)c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)/C1=O |
InChI : InChI=1S/C28H19Cl2N3O6S2/c29-17-6-4-16(19(30)12-17)13-40-28-32-31-27(41-28)33-23(14-2-1-3-18(34)10-14)22(25(36)26(33)37)24(35)15-5-7-20-21(11-15)39-9-8-38-20/h1-7,10-12,23,34-35H,8-9,13H2/t23-/m1/s1 |
InChIK : YFDNCBCCTQBCBA-HSZRJFAPSA-N |
TotalMolweight : 628.512 |
Molweight : 628.512 |
MonoisotopicMass : 627.009231 |
CLogP : 5.5785 |
CLogS : -7.559 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 422.53 |
Relative PSA : 0.32097 |
PolarSurfaceArea : 175.62 |
Druglikeness : -5.7869 |
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 : 9 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |