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| SMILES: | s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)NCc1ccccc1)C |
| InChI: | InChI=1/C20H25N3O3S/c1-15(18(17-8-5-13-27-17)23-9-11-26-12-10-23)22-20(25)19(24)21-14-16-6-3-2-4-7-16/h2-8,13,15,18H,9-12,14H2,1H3,(H,21,24)(H,22,25)/p+1/t15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.7209 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.512 g/mol | logS: -3.77034 | SlogP: 0.8873 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156449 | Sterimol/B1: 2.18866 | Sterimol/B2: 2.43459 | Sterimol/B3: 7.06597 | |||
| Sterimol/B4: 7.99693 | Sterimol/L: 16.525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.817 | Positive charged surface: 438.709 | Negative charged surface: 210.109 | Volume: 376.875 | |||
| Hydrophobic surface: 541.569 | Hydrophilic surface: 107.248 | |||||
| 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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