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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(C(C)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C17H24N2O5S/c1-12(2)15(17(21)22)18-16(20)13-7-6-10-19(11-13)25(23,24)14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,18,20)(H,21,22)/p-1/t13-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=35.08 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.446 g/mol | logS: -2.76691 | SlogP: -0.022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.172624 | Sterimol/B1: 4.6829 | Sterimol/B2: 4.69753 | Sterimol/B3: 4.73987 | |||
| Sterimol/B4: 5.65295 | Sterimol/L: 14.2371 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.023 | Positive charged surface: 327.906 | Negative charged surface: 246.116 | Volume: 338 | |||
| Hydrophobic surface: 378.655 | Hydrophilic surface: 195.368 | |||||
| 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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