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| SMILES: | S(=O)(=O)(NCC1OCCC1)c1cc(ccc1C)C1=NN\C(=N\c2ccc(OC)cc2)\c2c1 cccc2 |
| InChI: | InChI=1/C27H28N4O4S/c1-18-9-10-19(16-25(18)36(32,33)28-17-22-6-5-15-35-22)26-23-7-3-4-8-24(23)27(31-30-26)29-20-11-13-21(34-2)14-12-20/h3-4,7-14,16,22,28H,5-6,15,17H2,1-2H3,(H,29,31)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=140.168 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.611 g/mol | logS: -6.62183 | SlogP: 3.89482 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.041204 | Sterimol/B1: 3.47211 | Sterimol/B2: 4.7189 | Sterimol/B3: 4.88008 | |||
| Sterimol/B4: 10.6125 | Sterimol/L: 18.1815 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.238 | Positive charged surface: 522.855 | Negative charged surface: 287.382 | Volume: 468 | |||
| Hydrophobic surface: 670.044 | Hydrophilic surface: 140.194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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: no related molecules available.