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| SMILES: | S(=O)(=O)([O-])c1cc(\N=C(\C)/C=2C(=O)N(c3c(cccc3)C=2O)c2cccc c2)c2c(c1)cc(S(=O)(=O)[O-])cc2O |
| InChI: | InChI=1/C27H20N2O9S2/c1-15(24-26(31)20-9-5-6-10-22(20)29(27(24)32)17-7-3-2-4-8-17)28-21-13-18(39(33,34)35)11-16-12-19(40(36,37)38)14-23(30)25(16)21/h2-14,30-31H,1H3,(H,33,34,35)(H,36,37,38)/p-2/b28-15+ |
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Potential Energy Epot(MMFF94)=124.57 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 578.578 g/mol | logS: -7.63318 | SlogP: 4.0936 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137478 | Sterimol/B1: 3.43583 | Sterimol/B2: 6.20678 | Sterimol/B3: 6.51223 | |||
| Sterimol/B4: 6.79342 | Sterimol/L: 17.9985 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.638 | Positive charged surface: 305.187 | Negative charged surface: 470.76 | Volume: 466.75 | |||
| Hydrophobic surface: 494.305 | Hydrophilic surface: 290.333 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 6 | 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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