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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C)c1ccc(cc1)C |
| InChI: | InChI=1/C21H33N3O3S/c1-15-8-10-17(11-9-15)28(26,27)24-12-6-7-18(24)19(25)22-16-13-20(2,3)23-21(4,5)14-16/h8-11,16,18,23H,6-7,12-14H2,1-5H3,(H,22,25)/p+1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=44.272 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.587 g/mol | logS: -4.10108 | SlogP: 1.54732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140653 | Sterimol/B1: 2.28273 | Sterimol/B2: 4.16221 | Sterimol/B3: 5.31161 | |||
| Sterimol/B4: 7.80798 | Sterimol/L: 16.8679 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.889 | Positive charged surface: 458.271 | Negative charged surface: 218.618 | Volume: 404.625 | |||
| Hydrophobic surface: 526.411 | Hydrophilic surface: 150.478 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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