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| SMILES: | S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])cc2c1cc(N=Nc1ccc(N=Nc3ccc( N)cc3C)cc1C)cc2 |
| InChI: | InChI=1/C24H21N5O6S2/c1-14-9-17(25)4-7-22(14)28-26-18-6-8-23(15(2)10-18)29-27-19-5-3-16-11-20(36(30,31)32)13-24(21(16)12-19)37(33,34)35/h3-13H,25H2,1-2H3,(H,30,31,32)(H,33,34,35)/p-2/b28-26+,29-27+ |
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Potential Energy Epot(MMFF94)=113.099 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 537.577 g/mol | logS: -7.33336 | SlogP: 5.67784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00636385 | Sterimol/B1: 2.92378 | Sterimol/B2: 3.42752 | Sterimol/B3: 3.56849 | |||
| Sterimol/B4: 8.10996 | Sterimol/L: 24.7309 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.967 | Positive charged surface: 322.834 | Negative charged surface: 461.116 | Volume: 449.125 | |||
| Hydrophobic surface: 512.331 | Hydrophilic surface: 281.636 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 3 | Oprea's lead like rule: 0 | ||||
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