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| SMILES: | s1cc(c2c1cccc2)C([NH+]1CCCC1C(O)=O)c1ccc(OCC)cc1 |
| InChI: | InChI=1/C22H23NO3S/c1-2-26-16-11-9-15(10-12-16)21(23-13-5-7-19(23)22(24)25)18-14-27-20-8-4-3-6-17(18)20/h3-4,6,8-12,14,19,21H,2,5,7,13H2,1H3,(H,24,25)/p+1/t19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=62.2581 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.504 g/mol | logS: -5.42608 | SlogP: 3.6168 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160824 | Sterimol/B1: 4.11501 | Sterimol/B2: 4.64868 | Sterimol/B3: 5.95221 | |||
| Sterimol/B4: 7.21048 | Sterimol/L: 15.7981 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.71 | Positive charged surface: 395.149 | Negative charged surface: 236.062 | Volume: 371.375 | |||
| Hydrophobic surface: 525.711 | Hydrophilic surface: 107.999 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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