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| SMILES: | s1cc(c2c1cccc2)C([NH+]1CCCCC1C(O)=O)c1cc(OCC)ccc1 |
| InChI: | InChI=1/C23H25NO3S/c1-2-27-17-9-7-8-16(14-17)22(24-13-6-5-11-20(24)23(25)26)19-15-28-21-12-4-3-10-18(19)21/h3-4,7-10,12,14-15,20,22H,2,5-6,11,13H2,1H3,(H,25,26)/p+1/t20-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=67.0549 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.531 g/mol | logS: -5.62785 | SlogP: 4.0069 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180927 | Sterimol/B1: 2.37736 | Sterimol/B2: 5.01323 | Sterimol/B3: 6.17634 | |||
| Sterimol/B4: 8.6645 | Sterimol/L: 15.4037 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.193 | Positive charged surface: 416.572 | Negative charged surface: 228.826 | Volume: 387.625 | |||
| Hydrophobic surface: 555.022 | Hydrophilic surface: 92.171 | |||||
| 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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