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| SMILES: | S(=O)(=O)(NC(C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(=O)[O-])C)c1ccc( cc1)C |
| InChI: | InChI=1/C21H31N3O6S/c1-13(2)18(21(27)28)22-19(25)16-9-11-24(12-10-16)20(26)15(4)23-31(29,30)17-7-5-14(3)6-8-17/h5-8,13,15-16,18,23H,9-12H2,1-4H3,(H,22,25)(H,27,28)/p-1/t15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.7453 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.552 g/mol | logS: -3.55904 | SlogP: -0.20888 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0753993 | Sterimol/B1: 2.10012 | Sterimol/B2: 3.91808 | Sterimol/B3: 4.45688 | |||
| Sterimol/B4: 10.2099 | Sterimol/L: 18.4626 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706 | Positive charged surface: 423.538 | Negative charged surface: 282.461 | Volume: 421.375 | |||
| Hydrophobic surface: 453.678 | Hydrophilic surface: 252.322 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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