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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/C8H14NO12S2/c1-4(11)9-5(2-10)8(21-23(17,18)19)7(13)6(12)3-20-22(14,15)16/h2,5-8,12H,3H2,1H3,(H,9,11)(H,14,15,16)(H,17,18,19)/q-1/p-2/t5-,6+,7+,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=16.4131 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.311 g/mol | logS: -0.16272 | SlogP: -3.8278 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0874477 | Sterimol/B1: 2.38613 | Sterimol/B2: 4.06076 | Sterimol/B3: 4.96733 | |||
| Sterimol/B4: 5.05441 | Sterimol/L: 16.0596 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 526.9 | Positive charged surface: 186.307 | Negative charged surface: 340.592 | Volume: 257 | |||
| Hydrophobic surface: 166.242 | Hydrophilic surface: 360.658 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 7 | 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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