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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(NC(=O)N1CCNC1=O)c1cc ccc1 |
| InChI: | InChI=1/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-1/t11-,12-,13-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=70.2573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.491 g/mol | logS: -3.96376 | SlogP: -1.145 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0761463 | Sterimol/B1: 3.0262 | Sterimol/B2: 3.29187 | Sterimol/B3: 5.50587 | |||
| Sterimol/B4: 8.38451 | Sterimol/L: 18.7175 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.054 | Positive charged surface: 393.867 | Negative charged surface: 305.977 | Volume: 401.625 | |||
| Hydrophobic surface: 385.906 | Hydrophilic surface: 335.148 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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