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| SMILES: | S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1[nH]c1c2cc(S(O)(=O)=O)cc1 |
| InChI: | InChI=1/C12H9NO9S3/c14-23(15,16)6-1-2-10-8(3-6)9-4-7(24(17,18)19)5-11(12(9)13-10)25(20,21)22/h1-5,13H,(H,14,15,16)(H,17,18,19)(H,20,21,22) |
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Potential Energy Epot(MMFF94)=20.5329 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.4 g/mol | logS: -3.67167 | SlogP: -0.6359 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0300728 | Sterimol/B1: 2.71718 | Sterimol/B2: 3.44889 | Sterimol/B3: 3.86922 | |||
| Sterimol/B4: 7.0618 | Sterimol/L: 14.3281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.12 | Positive charged surface: 179.702 | Negative charged surface: 350.694 | Volume: 276.375 | |||
| Hydrophobic surface: 175.161 | Hydrophilic surface: 366.959 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 10 | Hydrogen bond acceptors: 9 | Acid groups: 0 | 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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Ions/Tautomers related molecules
