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| SMILES: | s1cc(c2c1cccc2)C([NH+]1CCCC1C(O)=O)c1ncc(cc1)C |
| InChI: | InChI=1/C20H20N2O2S/c1-13-8-9-16(21-11-13)19(22-10-4-6-17(22)20(23)24)15-12-25-18-7-3-2-5-14(15)18/h2-3,5,7-9,11-12,17,19H,4,6,10H2,1H3,(H,23,24)/p+1/t17-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=58.9873 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.466 g/mol | logS: -4.10374 | SlogP: 2.92152 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1764 | Sterimol/B1: 2.21203 | Sterimol/B2: 3.81481 | Sterimol/B3: 4.93761 | |||
| Sterimol/B4: 10.3145 | Sterimol/L: 14.0115 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.631 | Positive charged surface: 351.13 | Negative charged surface: 232.254 | Volume: 342.625 | |||
| Hydrophobic surface: 504.157 | Hydrophilic surface: 80.474 | |||||
| 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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