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| SMILES: | S(=O)(=O)(N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)CSCC(=O)[O-])c1ccc( F)cc1 |
| InChI: | InChI=1/C20H25FN4O7S2/c21-13-3-5-14(6-4-13)34(31,32)25-9-8-24(17(26)11-33-12-18(27)28)10-16(25)20(30)23-15-2-1-7-22-19(15)29/h3-6,15-16H,1-2,7-12H2,(H,22,29)(H,23,30)(H,27,28)/p-1/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.5474 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.563 g/mol | logS: -3.95453 | SlogP: -2.0949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.199324 | Sterimol/B1: 3.91762 | Sterimol/B2: 4.92694 | Sterimol/B3: 5.89132 | |||
| Sterimol/B4: 8.86598 | Sterimol/L: 16.9214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.214 | Positive charged surface: 401.872 | Negative charged surface: 315.342 | Volume: 426.625 | |||
| Hydrophobic surface: 424.409 | Hydrophilic surface: 292.805 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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