MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
MolecularFormula : C21H15N3O5S |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cnccc1)N(C1=O)c2nccs2)/C1=O |
InChI : InChI=1S/C21H15N3O5S/c25-18(12-3-4-14-15(10-12)29-8-7-28-14)16-17(13-2-1-5-22-11-13)24(20(27)19(16)26)21-23-6-9-30-21/h1-6,9-11,17,25H,7-8H2/t17-/m1/s1 |
InChIK : GWSKUDQUQSXIBT-QGZVFWFLSA-N |
TotalMolweight : 421.432 |
Molweight : 421.432 |
MonoisotopicMass : 421.073242 |
CLogP : 2.0375 |
CLogS : -3.113 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 294.33 |
Relative PSA : 0.35684 |
PolarSurfaceArea : 130.09 |
Druglikeness : -6.8944 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.43333 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 6 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |