MolName : 5-[5-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid |
MolecularFormula : C22H18N2O9S |
Smiles : OC(c1cc(-c2ccc(/C=C(/C(N3CC(N4CCOCC4)=O)=O)\SC3=O)o2)cc(C(O)=O)c1)=O |
InChI : InChI=1S/C22H18N2O9S/c25-18(23-3-5-32-6-4-23)11-24-19(26)17(34-22(24)31)10-15-1-2-16(33-15)12-7-13(20(27)28)9-14(8-12)21(29)30/h1-2,7-10H,3-6,11H2,(H,27,28)(H,29,30) |
InChIK : PYQRCIBIGBDBFI-UHFFFAOYSA-N |
TotalMolweight : 486.456 |
Molweight : 486.456 |
MonoisotopicMass : 486.073303 |
CLogP : 0.9706 |
CLogS : -3.745 |
H Acceptors : 11 |
H Donors : 2 |
TotalSurfaceArea : 338.76 |
Relative PSA : 0.41357 |
PolarSurfaceArea : 179.96 |
Druglikeness : 5.103 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : limit! methylene-thiazolidine-2,4-dione |
Shape Index : 0.52941 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 9 |
Symmetricatoms : 7 |
Amides : 2 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |