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| SMILES: | S(=O)(=O)([O-])c1cc2c(cc1N)c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-]) c2 |
| InChI: | InChI=1/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)/p-3 |
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Potential Energy Epot(MMFF94)=74.7233 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.354 g/mol | logS: -3.34841 | SlogP: -0.8657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0370283 | Sterimol/B1: 3.11279 | Sterimol/B2: 3.25105 | Sterimol/B3: 3.43295 | |||
| Sterimol/B4: 6.79146 | Sterimol/L: 13.4913 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.149 | Positive charged surface: 98.0629 | Negative charged surface: 375.517 | Volume: 247.75 | |||
| Hydrophobic surface: 109.003 | Hydrophilic surface: 375.146 | |||||
| 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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