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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)/p-3 |
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Potential Energy Epot(MMFF94)=60.7684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.376 g/mol | logS: -3.88623 | SlogP: 0.0334 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0283331 | Sterimol/B1: 3.1213 | Sterimol/B2: 3.14 | Sterimol/B3: 4.27128 | |||
| Sterimol/B4: 6.56455 | Sterimol/L: 14.5735 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.013 | Positive charged surface: 98.6561 | Negative charged surface: 409.774 | Volume: 271.75 | |||
| Hydrophobic surface: 171.934 | Hydrophilic surface: 347.079 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 0 | Acid groups: 9 | 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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