MolName : (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione |
MolecularFormula : C25H16N3O5ClS |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccncc1)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O |
InChI : InChI=1S/C25H16ClN3O5S/c26-15-2-3-16-19(12-15)35-25(28-16)29-21(13-5-7-27-8-6-13)20(23(31)24(29)32)22(30)14-1-4-17-18(11-14)34-10-9-33-17/h1-8,11-12,21,30H,9-10H2/t21-/m1/s1 |
InChIK : KHUQDNQNGUXFEL-OAQYLSRUSA-N |
TotalMolweight : 505.937 |
Molweight : 505.937 |
MonoisotopicMass : 505.049919 |
CLogP : 3.8206 |
CLogS : -5.083 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 344.35 |
Relative PSA : 0.30501 |
PolarSurfaceArea : 130.09 |
Druglikeness : -7.1833 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45714 |
Fragments : 1 |
Non HAtoms : 35 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 21 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |