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| SMILES: | S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C21H24N2O5S/c24-20(22-19(21(25)26)15-16-7-3-1-4-8-16)17-9-11-18(12-10-17)29(27,28)23-13-5-2-6-14-23/h1,3-4,7-12,19H,2,5-6,13-15H2,(H,22,24)(H,25,26)/p-1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.5602 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.49 g/mol | logS: -4.28438 | SlogP: 0.95217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115846 | Sterimol/B1: 2.39819 | Sterimol/B2: 3.96195 | Sterimol/B3: 4.52311 | |||
| Sterimol/B4: 8.61744 | Sterimol/L: 16.2641 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.152 | Positive charged surface: 378.444 | Negative charged surface: 278.708 | Volume: 381.625 | |||
| Hydrophobic surface: 483.215 | Hydrophilic surface: 173.937 | |||||
| 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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