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| SMILES: | S(\C(=N/OS(=O)(=O)[O-])\Cc1ccccc1)C1OC(CO)C(O)C(O)C1O |
| InChI: | InChI=1/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10+/t9-,11+,12+,13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.7037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.428 g/mol | logS: -2.59269 | SlogP: -1.44753 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0914795 | Sterimol/B1: 3.42035 | Sterimol/B2: 3.57 | Sterimol/B3: 4.84455 | |||
| Sterimol/B4: 6.9214 | Sterimol/L: 15.4559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.501 | Positive charged surface: 293.663 | Negative charged surface: 270.838 | Volume: 319.625 | |||
| Hydrophobic surface: 308.571 | Hydrophilic surface: 255.93 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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