MolName : (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione |
MolecularFormula : C25H23N3O4S |
Smiles : O=C(CN(C(/C(/S1)=C/c2cn(Cc3ccccc3)c3c2cccc3)=O)C1=O)N1CCOCC1 |
InChI : InChI=1S/C25H23N3O4S/c29-23(26-10-12-32-13-11-26)17-28-24(30)22(33-25(28)31)14-19-16-27(15-18-6-2-1-3-7-18)21-9-5-4-8-20(19)21/h1-9,14,16H,10-13,15,17H2 |
InChIK : UBEUIGSDVCQSAA-UHFFFAOYSA-N |
TotalMolweight : 461.541 |
Molweight : 461.541 |
MonoisotopicMass : 461.140927 |
CLogP : 2.5912 |
CLogS : -3.237 |
H Acceptors : 7 |
TotalSurfaceArea : 338.43 |
Relative PSA : 0.2381 |
PolarSurfaceArea : 97.15 |
Druglikeness : 4.5051 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : limit! methylene-thiazolidine-2,4-dione |
Shape Index : 0.54545 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amides : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |