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| SMILES: | S(=O)(=O)([O-])c1cc-2c(cc1NC(=O)C)Cc1cc(NC(=O)C)c(S(=O)(=O)[ O-])cc1-2 |
| InChI: | InChI=1/C17H16N2O8S2/c1-8(20)18-14-4-10-3-11-5-15(19-9(2)21)17(29(25,26)27)7-13(11)12(10)6-16(14)28(22,23)24/h4-7H,3H2,1-2H3,(H,18,20)(H,19,21)(H,22,23,24)(H,25,26,27)/p-2 |
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Potential Energy Epot(MMFF94)=51.3614 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.437 g/mol | logS: -4.94422 | SlogP: 0.98277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0124235 | Sterimol/B1: 3.04197 | Sterimol/B2: 3.04925 | Sterimol/B3: 3.05136 | |||
| Sterimol/B4: 6.53237 | Sterimol/L: 17.983 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.519 | Positive charged surface: 254.825 | Negative charged surface: 352.471 | Volume: 338.5 | |||
| Hydrophobic surface: 332.674 | Hydrophilic surface: 285.845 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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