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| SMILES: | S(=O)(=O)([O-])c1ccc(cc1)CC(NC(=O)C([NH3+])Cc1ccc(S(=O)(=O)[ O-])cc1)C(=O)[O-] |
| InChI: | InChI=1/C18H20N2O9S2/c19-15(9-11-1-5-13(6-2-11)30(24,25)26)17(21)20-16(18(22)23)10-12-3-7-14(8-4-12)31(27,28)29/h1-8,15-16H,9-10,19H2,(H,20,21)(H,22,23)(H,24,25,26)(H,27,28,29)/p-2/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.0956 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.479 g/mol | logS: -3.58829 | SlogP: -2.87486 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110734 | Sterimol/B1: 2.52329 | Sterimol/B2: 5.31402 | Sterimol/B3: 6.47585 | |||
| Sterimol/B4: 6.60214 | Sterimol/L: 15.6866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.607 | Positive charged surface: 261.576 | Negative charged surface: 415.031 | Volume: 373.125 | |||
| Hydrophobic surface: 296.376 | Hydrophilic surface: 380.231 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 8 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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