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| SMILES: | S(=O)(=O)([O-])c1cc2c(c(N)c1N=Nc1ccc(N)cc1)c(O)c(N=Nc1ccccc1 )c(S(=O)(=O)[O-])c2 |
| InChI: | InChI=1/C22H18N6O7S2/c23-13-6-8-15(9-7-13)26-27-20-16(36(30,31)32)10-12-11-17(37(33,34)35)21(22(29)18(12)19(20)24)28-25-14-4-2-1-3-5-14/h1-11,29H,23-24H2,(H,30,31,32)(H,33,34,35)/p-2/b27-26+,28-25+ |
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Potential Energy Epot(MMFF94)=110.16 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 540.537 g/mol | logS: -6.37135 | SlogP: 4.3488 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0135157 | Sterimol/B1: 3.24029 | Sterimol/B2: 3.42382 | Sterimol/B3: 3.83534 | |||
| Sterimol/B4: 9.39168 | Sterimol/L: 21.1823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.745 | Positive charged surface: 307.98 | Negative charged surface: 416.95 | Volume: 428.625 | |||
| Hydrophobic surface: 431.372 | Hydrophilic surface: 304.373 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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