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| SMILES: | S\1c2cc(S(=O)(=O)[O-])ccc2N(CC)/C/1=N/N=C/1\Sc2cc(S(=O)(=O)[ O-])ccc2N\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)/p-2/b19-17-,20-18- |
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Potential Energy Epot(MMFF94)=79.6494 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.612 g/mol | logS: -5.83146 | SlogP: 2.686 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0189019 | Sterimol/B1: 2.17538 | Sterimol/B2: 2.54693 | Sterimol/B3: 4.0494 | |||
| Sterimol/B4: 9.25453 | Sterimol/L: 21.1079 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.45 | Positive charged surface: 295.621 | Negative charged surface: 415.829 | Volume: 403.375 | |||
| Hydrophobic surface: 334.82 | Hydrophilic surface: 376.63 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 6 | 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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