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| SMILES: | S(=O)(=O)(NC(C(CC)C)C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(=O)[O-])c 1ccc(cc1)C |
| InChI: | InChI=1/C24H37N3O6S/c1-6-17(5)21(26-34(32,33)19-9-7-16(4)8-10-19)23(29)27-13-11-18(12-14-27)22(28)25-20(15(2)3)24(30)31/h7-10,15,17-18,20-21,26H,6,11-14H2,1-5H3,(H,25,28)(H,30,31)/p-1/t17-,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.3112 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 494.633 g/mol | logS: -4.4778 | SlogP: 0.81732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0967177 | Sterimol/B1: 2.3273 | Sterimol/B2: 2.5681 | Sterimol/B3: 5.95561 | |||
| Sterimol/B4: 11.1063 | Sterimol/L: 18.2992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.954 | Positive charged surface: 472.666 | Negative charged surface: 295.288 | Volume: 476.75 | |||
| Hydrophobic surface: 517.072 | Hydrophilic surface: 250.882 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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