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| SMILES: | S(=O)(=O)([O-])c1c2c(cc(S(=O)(=O)[O-])c1)c(S(=O)(=O)[O-])ccc 2NC(=O)c1cc(N)c(cc1)C |
| InChI: | InChI=1/C18H16N2O10S3/c1-9-2-3-10(6-13(9)19)18(21)20-14-4-5-15(32(25,26)27)12-7-11(31(22,23)24)8-16(17(12)14)33(28,29)30/h2-8H,19H2,1H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)/p-3 |
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Potential Energy Epot(MMFF94)=113.516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 513.504 g/mol | logS: -5.47887 | SlogP: 0.69502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0539777 | Sterimol/B1: 2.92189 | Sterimol/B2: 4.92985 | Sterimol/B3: 4.95437 | |||
| Sterimol/B4: 6.94578 | Sterimol/L: 17.2667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.274 | Positive charged surface: 213.759 | Negative charged surface: 431.372 | Volume: 373.875 | |||
| Hydrophobic surface: 276.077 | Hydrophilic surface: 380.197 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 9 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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