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| SMILES: | S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NCCCc1ccccc1)c1ccc(cc1C)C |
| InChI: | InChI=1/C23H31N3O3S/c1-19-10-11-22(20(2)17-19)30(28,29)26-15-13-25(14-16-26)18-23(27)24-12-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,17H,6,9,12-16,18H2,1-2H3,(H,24,27)/p+1 |
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Potential Energy Epot(MMFF94)=81.1605 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.593 g/mol | logS: -4.15888 | SlogP: 0.94161 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0447858 | Sterimol/B1: 2.11385 | Sterimol/B2: 4.04821 | Sterimol/B3: 4.4818 | |||
| Sterimol/B4: 8.9515 | Sterimol/L: 22.4796 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.251 | Positive charged surface: 509.503 | Negative charged surface: 251.748 | Volume: 431.375 | |||
| Hydrophobic surface: 641.774 | Hydrophilic surface: 119.477 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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