 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)CCC(=O)c1cc(ccc1C)C |
| InChI: | InChI=1/C19H22N2O4S/c1-13-3-4-14(2)17(11-13)18(22)9-10-19(23)21-12-15-5-7-16(8-6-15)26(20,24)25/h3-8,11H,9-10,12H2,1-2H3,(H3,20,21,23,24,25)/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=49.1179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.453 g/mol | logS: -4.59294 | SlogP: 2.82074 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0325452 | Sterimol/B1: 2.15793 | Sterimol/B2: 3.53909 | Sterimol/B3: 3.76937 | |||
| Sterimol/B4: 7.44759 | Sterimol/L: 20.8376 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.909 | Positive charged surface: 359.312 | Negative charged surface: 302.597 | Volume: 349.375 | |||
| Hydrophobic surface: 478.909 | Hydrophilic surface: 183 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
