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| SMILES: | S(=O)(=O)(NC(C(C)C)C(=O)N1CCC(CC1)C(=O)N1CCCC1C(=O)[O-])c1cc c(cc1)C |
| InChI: | InChI=1/C23H33N3O6S/c1-15(2)20(24-33(31,32)18-8-6-16(3)7-9-18)22(28)25-13-10-17(11-14-25)21(27)26-12-4-5-19(26)23(29)30/h6-9,15,17,19-20,24H,4-5,10-14H2,1-3H3,(H,29,30)/p-1/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.9585 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.59 g/mol | logS: -3.67822 | SlogP: 0.27742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144462 | Sterimol/B1: 2.55298 | Sterimol/B2: 4.27057 | Sterimol/B3: 4.44162 | |||
| Sterimol/B4: 9.17279 | Sterimol/L: 16.022 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.475 | Positive charged surface: 422.991 | Negative charged surface: 257.484 | Volume: 446.25 | |||
| Hydrophobic surface: 472.981 | Hydrophilic surface: 207.494 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 0 | ||||
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