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| SMILES: | S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NC(C(=O)[O-])C12CC3CC(C1)CC (C2)C3 |
| InChI: | InChI=1/C23H32N2O5S/c1-3-25(4-2)31(29,30)19-7-5-18(6-8-19)21(26)24-20(22(27)28)23-12-15-9-16(13-23)11-17(10-15)14-23/h5-8,15-17,20H,3-4,9-14H2,1-2H3,(H,24,26)(H,27,28)/p-1/t15-,16+,17-,20-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=70 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.576 g/mol | logS: -6.073 | SlogP: 1.7818 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0820823 | Sterimol/B1: 2.5394 | Sterimol/B2: 3.94894 | Sterimol/B3: 4.42366 | |||
| Sterimol/B4: 7.79506 | Sterimol/L: 18.045 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.707 | Positive charged surface: 437.717 | Negative charged surface: 242.99 | Volume: 420.75 | |||
| Hydrophobic surface: 484.304 | Hydrophilic surface: 196.403 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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