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| SMILES: | s1cccc1C([NH+]1CCCC1)C(NC(=O)C1CCC(CC1)C(C)(C)C)C |
| InChI: | InChI=1/C22H36N2OS/c1-16(20(19-8-7-15-26-19)24-13-5-6-14-24)23-21(25)17-9-11-18(12-10-17)22(2,3)4/h7-8,15-18,20H,5-6,9-14H2,1-4H3,(H,23,25)/p+1/t16-,17-,18+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=47.5263 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.617 g/mol | logS: -6.00617 | SlogP: 3.9206 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.166573 | Sterimol/B1: 2.28776 | Sterimol/B2: 3.23057 | Sterimol/B3: 6.67186 | |||
| Sterimol/B4: 7.65695 | Sterimol/L: 16.0876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.163 | Positive charged surface: 470.167 | Negative charged surface: 184.995 | Volume: 406 | |||
| Hydrophobic surface: 570.859 | Hydrophilic surface: 84.304 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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