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| SMILES: | S\1c2cc(S(O)(=O)=O)ccc2N(CC)/C/1=N\N=C/1\Sc2cc(S(O)(=O)=O)cc c2N\1CC |
| InChI: | InChI=1/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17+,20-18+ |
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Potential Energy Epot(MMFF94)=87.2281 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.628 g/mol | logS: -5.68842 | SlogP: 2.2398 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0197696 | Sterimol/B1: 2.16075 | Sterimol/B2: 2.4547 | Sterimol/B3: 4.08385 | |||
| Sterimol/B4: 7.75709 | Sterimol/L: 21.9 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.638 | Positive charged surface: 320.409 | Negative charged surface: 377.23 | Volume: 401.875 | |||
| Hydrophobic surface: 307.309 | Hydrophilic surface: 390.329 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
