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| SMILES: | S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NC(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C23H28N2O4S/c1-3-17(2)21(23(28)29)24-22(27)18-11-5-6-12-19(18)30-20(26)13-7-10-16-25-14-8-4-9-15-25/h4-6,8-9,11-12,14-15,17,21H,3,7,10,13,16H2,1-2H3,(H-,24,27,28,29)/t17-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.0798 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.553 g/mol | logS: -5.13326 | SlogP: 2.6241 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111629 | Sterimol/B1: 2.1252 | Sterimol/B2: 3.23673 | Sterimol/B3: 4.79575 | |||
| Sterimol/B4: 11.3983 | Sterimol/L: 16.543 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.531 | Positive charged surface: 406.986 | Negative charged surface: 263.544 | Volume: 422.75 | |||
| Hydrophobic surface: 494.19 | Hydrophilic surface: 176.341 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 1 | |||
| 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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