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| SMILES: | S(\C(=N/OS(=O)(=O)[O-])\Cc1ccc(O)cc1)C1OC(CO)C(O)C(O)C1O |
| InChI: | InChI=1/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10+/t9-,11+,12+,13+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.5862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.427 g/mol | logS: -2.23074 | SlogP: -1.74193 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103643 | Sterimol/B1: 3.68376 | Sterimol/B2: 4.62114 | Sterimol/B3: 5.25461 | |||
| Sterimol/B4: 5.50309 | Sterimol/L: 15.6732 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.666 | Positive charged surface: 286.993 | Negative charged surface: 281.673 | Volume: 327.625 | |||
| Hydrophobic surface: 273.319 | Hydrophilic surface: 295.347 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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