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| SMILES: | S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(CC)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C18H26N2O5S/c1-3-13(2)16(18(22)23)19-17(21)14-9-11-20(12-10-14)26(24,25)15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3,(H,19,21)(H,22,23)/p-1/t13-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=29.327 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.473 g/mol | logS: -3.28213 | SlogP: 0.3681 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101759 | Sterimol/B1: 3.11906 | Sterimol/B2: 3.18783 | Sterimol/B3: 5.24089 | |||
| Sterimol/B4: 6.64551 | Sterimol/L: 17.14 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.5 | Positive charged surface: 359.056 | Negative charged surface: 261.443 | Volume: 355.875 | |||
| Hydrophobic surface: 414.706 | Hydrophilic surface: 205.794 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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