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| SMILES: | S(C(=O)C1(NC(=O)C(C)C1O)C(O)C(C)C)CC(NC(=O)C)C(=O)[O-] |
| InChI: | InChI=1/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/p-1/t7-,9-,10+,11+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.4235 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.422 g/mol | logS: -2.13672 | SlogP: -2.6167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176807 | Sterimol/B1: 2.23766 | Sterimol/B2: 3.13718 | Sterimol/B3: 4.77811 | |||
| Sterimol/B4: 9.53011 | Sterimol/L: 13.9608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.531 | Positive charged surface: 355.122 | Negative charged surface: 245.409 | Volume: 334.125 | |||
| Hydrophobic surface: 301.236 | Hydrophilic surface: 299.295 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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