MolName : (4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione |
MolecularFormula : C28H19N3O5ClFS2 |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Cl)c1)N(C1=O)c2nnc(SCc(cc3)ccc3F)s2)/C1=O |
InChI : InChI=1S/C28H19ClFN3O5S2/c29-18-3-1-2-16(12-18)23-22(24(34)17-6-9-20-21(13-17)38-11-10-37-20)25(35)26(36)33(23)27-31-32-28(40-27)39-14-15-4-7-19(30)8-5-15/h1-9,12-13,23,34H,10-11,14H2/t23-/m1/s1 |
InChIK : WIIYLGYALSDKOO-HSZRJFAPSA-N |
TotalMolweight : 596.058 |
Molweight : 596.058 |
MonoisotopicMass : 595.043867 |
CLogP : 5.419 |
CLogS : -7.433 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 407.11 |
Relative PSA : 0.30095 |
PolarSurfaceArea : 155.39 |
Druglikeness : -7.1269 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Fragments : 1 |
Non HAtoms : 40 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
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 |