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| SMILES: | S(C)c1ccc(cc1)C([NH+]1CCCC1C(O)=O)c1cc(ccc1)C |
| InChI: | InChI=1/C20H23NO2S/c1-14-5-3-6-16(13-14)19(15-8-10-17(24-2)11-9-15)21-12-4-7-18(21)20(22)23/h3,5-6,8-11,13,18-19H,4,7,12H2,1-2H3,(H,22,23)/p+1/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=60.0352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.483 g/mol | logS: -5.04338 | SlogP: 3.03372 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.216587 | Sterimol/B1: 2.48747 | Sterimol/B2: 2.79365 | Sterimol/B3: 5.75245 | |||
| Sterimol/B4: 10.4078 | Sterimol/L: 15.0773 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.132 | Positive charged surface: 372.115 | Negative charged surface: 236.017 | Volume: 348.125 | |||
| Hydrophobic surface: 484.857 | Hydrophilic surface: 123.275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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