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| SMILES: | S(=O)(=O)(CC)c1cc(NC(=O)CC2(CCCC2)CC(=O)[O-])c(O)cc1 |
| InChI: | InChI=1/C17H23NO6S/c1-2-25(23,24)12-5-6-14(19)13(9-12)18-15(20)10-17(11-16(21)22)7-3-4-8-17/h5-6,9,19H,2-4,7-8,10-11H2,1H3,(H,18,20)(H,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=16.0379 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.43 g/mol | logS: -3.87366 | SlogP: 1.2148 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0807045 | Sterimol/B1: 2.20803 | Sterimol/B2: 3.06088 | Sterimol/B3: 4.45063 | |||
| Sterimol/B4: 8.32303 | Sterimol/L: 15.263 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.648 | Positive charged surface: 325.353 | Negative charged surface: 243.295 | Volume: 325.5 | |||
| Hydrophobic surface: 380.34 | Hydrophilic surface: 188.308 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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