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| SMILES: | S(CC([NH3+])C(=O)[O-])CCCC\C=C(/NC(=O)C1CC1(C)C)\C(=O)[O-] |
| InChI: | InChI=1/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6+/t10-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.7456 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.451 g/mol | logS: -3.13067 | SlogP: -1.9536 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0384577 | Sterimol/B1: 2.83482 | Sterimol/B2: 3.0662 | Sterimol/B3: 4.72226 | |||
| Sterimol/B4: 6.80913 | Sterimol/L: 20.5785 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.97 | Positive charged surface: 411.36 | Negative charged surface: 253.61 | Volume: 338.625 | |||
| Hydrophobic surface: 368.01 | Hydrophilic surface: 296.96 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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