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| SMILES: | SC1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C(=O)[O-] |
| InChI: | InChI=1/C11H19NO8S/c1-4(14)12-7-5(15)2-11(21,10(18)19)20-9(7)8(17)6(16)3-13/h5-9,13,15-17,21H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.1577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.33 g/mol | logS: -0.75427 | SlogP: -4.269 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.15762 | Sterimol/B1: 2.29841 | Sterimol/B2: 3.45698 | Sterimol/B3: 4.31035 | |||
| Sterimol/B4: 8.32137 | Sterimol/L: 12.5075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.546 | Positive charged surface: 270.013 | Negative charged surface: 220.534 | Volume: 263.75 | |||
| Hydrophobic surface: 221.539 | Hydrophilic surface: 269.007 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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