MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione |
MolecularFormula : C28H20N3O6FS2 |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(C1=O)c2nnc(SCc(cc3)ccc3F)s2)/C1=O |
InChI : InChI=1S/C28H20FN3O6S2/c29-18-7-4-15(5-8-18)14-39-28-31-30-27(40-28)32-23(16-2-1-3-19(33)12-16)22(25(35)26(32)36)24(34)17-6-9-20-21(13-17)38-11-10-37-20/h1-9,12-13,23,33-34H,10-11,14H2/t23-/m1/s1 |
InChIK : KIQHEXZFZPIQGH-HSZRJFAPSA-N |
TotalMolweight : 577.612 |
Molweight : 577.612 |
MonoisotopicMass : 577.077755 |
CLogP : 4.4673 |
CLogS : -6.401 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 398.04 |
Relative PSA : 0.34072 |
PolarSurfaceArea : 175.62 |
Druglikeness : -7.1782 |
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 : 9 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |