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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(C(=O)[O-])C)c1ccccc1 |
| InChI: | InChI=1/C15H20N2O5S/c1-11(15(19)20)16-14(18)12-6-5-9-17(10-12)23(21,22)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,16,18)(H,19,20)/p-1/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=25.1064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.392 g/mol | logS: -2.36337 | SlogP: -0.6581 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104512 | Sterimol/B1: 2.54408 | Sterimol/B2: 3.325 | Sterimol/B3: 5.75013 | |||
| Sterimol/B4: 6.55279 | Sterimol/L: 15.8313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.083 | Positive charged surface: 307.107 | Negative charged surface: 248.976 | Volume: 301.375 | |||
| Hydrophobic surface: 357.935 | Hydrophilic surface: 198.148 | |||||
| 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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