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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(C(Oc1cc2CCCc2cc1)=O) c1ccccc1 |
| InChI: | InChI=1/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/p-1/t18-,19-,20-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=122.466 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.56 g/mol | logS: -7.11614 | SlogP: 1.16144 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12559 | Sterimol/B1: 2.39317 | Sterimol/B2: 4.67841 | Sterimol/B3: 6.17562 | |||
| Sterimol/B4: 10.2129 | Sterimol/L: 18.1179 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.671 | Positive charged surface: 396.018 | Negative charged surface: 331.494 | Volume: 450.375 | |||
| Hydrophobic surface: 547.454 | Hydrophilic surface: 217.217 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 0 | ||||
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