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| SMILES: | Clc1ccccc1C1SCC(N1C(=O)C(C)C)C(=O)NCC[NH+]1CCCCC1 |
| InChI: | InChI=1/C21H30ClN3O2S/c1-15(2)20(27)25-18(14-28-21(25)16-8-4-5-9-17(16)22)19(26)23-10-13-24-11-6-3-7-12-24/h4-5,8-9,15,18,21H,3,6-7,10-14H2,1-2H3,(H,23,26)/p+1/t18-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=56.8884 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.017 g/mol | logS: -4.39188 | SlogP: 2.2191 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156774 | Sterimol/B1: 2.41545 | Sterimol/B2: 4.13101 | Sterimol/B3: 5.39684 | |||
| Sterimol/B4: 10.2321 | Sterimol/L: 16.1553 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.473 | Positive charged surface: 472.614 | Negative charged surface: 228.858 | Volume: 415.5 | |||
| Hydrophobic surface: 571.665 | Hydrophilic surface: 129.808 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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