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| SMILES: | S(OC(C(NC(=O)C)C=O)C(O)C(O)COS(=O)(=O)[O-])(=O)(=O)[O-] |
| InChI: | InChI=1/C8H15NO12S2/c1-4(11)9-5(2-10)8(21-23(17,18)19)7(13)6(12)3-20-22(14,15)16/h2,5-8,12-13H,3H2,1H3,(H,9,11)(H,14,15,16)(H,17,18,19)/p-2/t5-,6+,7+,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=3.93839 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.319 g/mol | logS: -0.0912 | SlogP: -4.266 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.115795 | Sterimol/B1: 2.1337 | Sterimol/B2: 3.45868 | Sterimol/B3: 4.24159 | |||
| Sterimol/B4: 7.82361 | Sterimol/L: 14.753 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 526.82 | Positive charged surface: 190.659 | Negative charged surface: 336.162 | Volume: 260 | |||
| Hydrophobic surface: 162.113 | Hydrophilic surface: 364.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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