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| SMILES: | s1c2CCC(Cc2c2c1ncnc2N\N=C\c1ccc(O)cc1)C(CC)(C)C |
| InChI: | InChI=1/C22H26N4OS/c1-4-22(2,3)15-7-10-18-17(11-15)19-20(23-13-24-21(19)28-18)26-25-12-14-5-8-16(27)9-6-14/h5-6,8-9,12-13,15,27H,4,7,10-11H2,1-3H3,(H,23,24,26)/b25-12+/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.543 g/mol | logS: -7.78892 | SlogP: 5.38394 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0354478 | Sterimol/B1: 1.98782 | Sterimol/B2: 3.11039 | Sterimol/B3: 3.66923 | |||
| Sterimol/B4: 10.6798 | Sterimol/L: 16.9244 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.957 | Positive charged surface: 411.39 | Negative charged surface: 235.398 | Volume: 384.375 | |||
| Hydrophobic surface: 441.258 | Hydrophilic surface: 210.699 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.