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| SMILES: | S(CC(O)C[NH3+])C1OC(CO)C(O)C(O)C1NC(=O)C |
| InChI: | InChI=1/C11H22N2O6S/c1-5(15)13-8-10(18)9(17)7(3-14)19-11(8)20-4-6(16)2-12/h6-11,14,16-18H,2-4,12H2,1H3,(H,13,15)/p+1/t6-,7+,8+,9-,10+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.379 g/mol | logS: 0.20863 | SlogP: -3.7339 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0550358 | Sterimol/B1: 2.22815 | Sterimol/B2: 2.67132 | Sterimol/B3: 3.4331 | |||
| Sterimol/B4: 10.2901 | Sterimol/L: 13.9379 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.1 | Positive charged surface: 395.791 | Negative charged surface: 138.31 | Volume: 276.25 | |||
| Hydrophobic surface: 273.171 | Hydrophilic surface: 260.929 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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