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| SMILES: | SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCCC(=O)[O-] |
| InChI: | InChI=1/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=12.1675 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.346 g/mol | logS: -1.0693 | SlogP: -5.2022 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.038701 | Sterimol/B1: 2.76029 | Sterimol/B2: 3.47245 | Sterimol/B3: 5.61774 | |||
| Sterimol/B4: 5.93727 | Sterimol/L: 17.2929 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.861 | Positive charged surface: 324.937 | Negative charged surface: 239.924 | Volume: 275.625 | |||
| Hydrophobic surface: 189.47 | Hydrophilic surface: 375.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 0 | ||||
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