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| SMILES: | S(CC(NC(=O)C)C(=O)[O-])CCCC\C=C(/NC(=O)C1CC1(C)C)\C(=O)[O-] |
| InChI: | InChI=1/C18H28N2O6S/c1-11(21)19-14(17(25)26)10-27-8-6-4-5-7-13(16(23)24)20-15(22)12-9-18(12,2)3/h7,12,14H,4-6,8-10H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-2/b13-7-/t12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.3617 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.48 g/mol | logS: -3.64363 | SlogP: -1.0594 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0710064 | Sterimol/B1: 2.67765 | Sterimol/B2: 2.95242 | Sterimol/B3: 5.19398 | |||
| Sterimol/B4: 8.20979 | Sterimol/L: 16.7552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.664 | Positive charged surface: 395.888 | Negative charged surface: 306.776 | Volume: 375.125 | |||
| Hydrophobic surface: 418.555 | Hydrophilic surface: 284.109 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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: 1 | ||||
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