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| SMILES: | s1cc(nc1-c1ccccc1)CC(=O)NCC(N1CCCCC1)c1occc1 |
| InChI: | InChI=1/C22H25N3O2S/c26-21(14-18-16-28-22(24-18)17-8-3-1-4-9-17)23-15-19(20-10-7-13-27-20)25-11-5-2-6-12-25/h1,3-4,7-10,13,16,19H,2,5-6,11-12,14-15H2,(H,23,26)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=86.5307 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.527 g/mol | logS: -5.4722 | SlogP: 4.38447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0478951 | Sterimol/B1: 3.69691 | Sterimol/B2: 3.79642 | Sterimol/B3: 4.71076 | |||
| Sterimol/B4: 7.16204 | Sterimol/L: 18.481 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.911 | Positive charged surface: 427.534 | Negative charged surface: 265.377 | Volume: 384.25 | |||
| Hydrophobic surface: 645.479 | Hydrophilic surface: 47.432 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
