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| SMILES: | S(=O)(=O)([O-])c1cc(c2c(c1)cc(S(=O)(=O)[O-])cc2)C(c1ccc(N(CC )CC)cc1)=C1C=CC(=[N+](CC)CC)C=C1 |
| InChI: | InChI=1/C31H34N2O6S2/c1-5-32(6-2)25-13-9-22(10-14-25)31(23-11-15-26(16-12-23)33(7-3)8-4)30-21-28(41(37,38)39)20-24-19-27(40(34,35)36)17-18-29(24)30/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39)/p-1 |
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Potential Energy Epot(MMFF94)=136.225 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 593.745 g/mol | logS: -8.77832 | SlogP: 4.73269 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.22283 | Sterimol/B1: 5.03367 | Sterimol/B2: 5.58777 | Sterimol/B3: 7.11364 | |||
| Sterimol/B4: 11.5931 | Sterimol/L: 17.9029 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 896.374 | Positive charged surface: 468.067 | Negative charged surface: 420.793 | Volume: 550.625 | |||
| Hydrophobic surface: 569.32 | Hydrophilic surface: 327.054 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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