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| SMILES: | S(CC(=O)[O-])c1ccc(S(=O)(=O)N2CCC(CC2)C)cc1NCC(=O)[O-] |
| InChI: | InChI=1/C16H22N2O6S2/c1-11-4-6-18(7-5-11)26(23,24)12-2-3-14(25-10-16(21)22)13(8-12)17-9-15(19)20/h2-3,8,11,17H,4-7,9-10H2,1H3,(H,19,20)(H,21,22)/p-2 |
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Potential Energy Epot(MMFF94)=63.7511 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.476 g/mol | logS: -3.89825 | SlogP: -0.889 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111803 | Sterimol/B1: 2.33866 | Sterimol/B2: 5.36135 | Sterimol/B3: 6.58872 | |||
| Sterimol/B4: 7.17077 | Sterimol/L: 15.9209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.673 | Positive charged surface: 323.517 | Negative charged surface: 289.156 | Volume: 344.625 | |||
| Hydrophobic surface: 319.169 | Hydrophilic surface: 293.504 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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