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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)C(NC(=O)COc1ccccc1)C |
| InChI: | InChI=1/C18H21N3O5S/c1-13(21-17(22)12-26-15-5-3-2-4-6-15)18(23)20-11-14-7-9-16(10-8-14)27(19,24)25/h2-10,13H,11-12H2,1H3,(H4,19,20,21,22,23,24,25)/p-1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.8163 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.44 g/mol | logS: -4.12651 | SlogP: 1.1245 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0425519 | Sterimol/B1: 2.16885 | Sterimol/B2: 3.12747 | Sterimol/B3: 5.55623 | |||
| Sterimol/B4: 5.95943 | Sterimol/L: 22.876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.445 | Positive charged surface: 359.837 | Negative charged surface: 325.609 | Volume: 351.375 | |||
| Hydrophobic surface: 464.251 | Hydrophilic surface: 221.194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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