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| SMILES: | s1cccc1CC(=O)N1C2C(NC(=O)C3N(CC(NC(=O)C)C3)C2=O)CC1 |
| InChI: | InChI=1/C18H22N4O4S/c1-10(23)19-11-7-14-17(25)20-13-4-5-21(16(13)18(26)22(14)9-11)15(24)8-12-3-2-6-27-12/h2-3,6,11,13-14,16H,4-5,7-9H2,1H3,(H,19,23)(H,20,25)/t11-,13-,14+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=166.622 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.464 g/mol | logS: -2.5623 | SlogP: -0.50453 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0539966 | Sterimol/B1: 3.05071 | Sterimol/B2: 3.1981 | Sterimol/B3: 3.79227 | |||
| Sterimol/B4: 8.75403 | Sterimol/L: 16.417 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.613 | Positive charged surface: 405.012 | Negative charged surface: 221.6 | Volume: 346.5 | |||
| Hydrophobic surface: 486.061 | Hydrophilic surface: 140.552 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.