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| SMILES: | Clc1ccc(cc1)CNC(=O)C(=O)NC(C([NH+]1CCOCC1)c1sccc1)C |
| InChI: | InChI=1/C20H24ClN3O3S/c1-14(18(17-3-2-12-28-17)24-8-10-27-11-9-24)23-20(26)19(25)22-13-15-4-6-16(21)7-5-15/h2-7,12,14,18H,8-11,13H2,1H3,(H,22,25)(H,23,26)/p+1/t14-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.7264 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.957 g/mol | logS: -4.50463 | SlogP: 1.5407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0963425 | Sterimol/B1: 2.12761 | Sterimol/B2: 5.13274 | Sterimol/B3: 6.39495 | |||
| Sterimol/B4: 6.63767 | Sterimol/L: 18.6097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.45 | Positive charged surface: 411.614 | Negative charged surface: 275.836 | Volume: 394.25 | |||
| Hydrophobic surface: 560.489 | Hydrophilic surface: 126.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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