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| SMILES: | s1cccc1-c1oc(C)c(n1)C[NH+]1CC(CCC1)C(=O)NC1CCCCC1C |
| InChI: | InChI=1/C22H31N3O2S/c1-15-7-3-4-9-18(15)23-21(26)17-8-5-11-25(13-17)14-19-16(2)27-22(24-19)20-10-6-12-28-20/h6,10,12,15,17-18H,3-5,7-9,11,13-14H2,1-2H3,(H,23,26)/p+1/t15-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=15.436 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.583 g/mol | logS: -4.97533 | SlogP: 3.46772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0928211 | Sterimol/B1: 2.35849 | Sterimol/B2: 3.07314 | Sterimol/B3: 5.96587 | |||
| Sterimol/B4: 9.47483 | Sterimol/L: 17.1933 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.6 | Positive charged surface: 490.986 | Negative charged surface: 218.614 | Volume: 404.5 | |||
| Hydrophobic surface: 635.037 | Hydrophilic surface: 74.563 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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