MolName : 2-[3-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide |
MolecularFormula : C20H20N4O5S |
Smiles : NC(Cn1c(cccc2)c2c(/C=C(/C(N2CC(N3CCOCC3)=O)=O)\SC2=O)c1)=O |
InChI : InChI=1S/C20H20N4O5S/c21-17(25)11-23-10-13(14-3-1-2-4-15(14)23)9-16-19(27)24(20(28)30-16)12-18(26)22-5-7-29-8-6-22/h1-4,9-10H,5-8,11-12H2,(H2,21,25) |
InChIK : NSUXFXSYJQVYLQ-UHFFFAOYSA-N |
TotalMolweight : 428.468 |
Molweight : 428.468 |
MonoisotopicMass : 428.115441 |
CLogP : -0.1844 |
CLogS : -2.003 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 304.94 |
Relative PSA : 0.35709 |
PolarSurfaceArea : 140.24 |
Druglikeness : 5.5699 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : limit! methylene-thiazolidine-2,4-dione |
Shape Index : 0.53333 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 3 |
Aromatic Nitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |