MolName : N-[(2S)-1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide |
MolecularFormula : C25H22N4O4S |
Smiles : O=C([C@H](Cc1c[nH]c2c1cccc2)NC(c1cccs1)=O)N/N=C\c(cc1)cc2c1OCCO2 |
InChI : InChI=1S/C25H22N4O4S/c30-24(29-27-14-16-7-8-21-22(12-16)33-10-9-32-21)20(28-25(31)23-6-3-11-34-23)13-17-15-26-19-5-2-1-4-18(17)19/h1-8,11-12,14-15,20,26H,9-10,13H2,(H,28,31)(H,29,30)/t20-/m0/s1 |
InChIK : GTGMHYPNLHRHOH-FQEVSTJZSA-N |
TotalMolweight : 474.54 |
Molweight : 474.54 |
MonoisotopicMass : 474.136176 |
CLogP : 3.9713 |
CLogS : -5.718 |
H Acceptors : 8 |
H Donors : 3 |
TotalSurfaceArea : 356.35 |
Relative PSA : 0.32232 |
PolarSurfaceArea : 133.05 |
Druglikeness : 1.6234 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.5 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 20 |
Sp3Atoms : 6 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : this enantiomer |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |