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| SMILES: | S(=O)(=O)(NCC(CCCCCC(=O)[O-])c1cccnc1)c1ccccc1 |
| InChI: | InChI=1/C19H24N2O4S/c22-19(23)12-6-1-3-8-17(16-9-7-13-20-14-16)15-21-26(24,25)18-10-4-2-5-11-18/h2,4-5,7,9-11,13-14,17,21H,1,3,6,8,12,15H2,(H,22,23)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.469 g/mol | logS: -3.24084 | SlogP: 1.8441 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0772387 | Sterimol/B1: 2.47287 | Sterimol/B2: 3.57023 | Sterimol/B3: 3.63577 | |||
| Sterimol/B4: 9.7035 | Sterimol/L: 17.7986 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.384 | Positive charged surface: 393.836 | Negative charged surface: 268.548 | Volume: 356.5 | |||
| Hydrophobic surface: 469.126 | Hydrophilic surface: 193.258 | |||||
| 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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