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| SMILES: | s1cccc1C(=O)N1CCCC1C(=O)NCC([NH+]1CCOCC1)(C)C |
| InChI: | InChI=1/C18H27N3O3S/c1-18(2,20-8-10-24-11-9-20)13-19-16(22)14-5-3-7-21(14)17(23)15-6-4-12-25-15/h4,6,12,14H,3,5,7-11,13H2,1-2H3,(H,19,22)/p+1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.6507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.506 g/mol | logS: -2.77604 | SlogP: 0.1626 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147105 | Sterimol/B1: 2.04087 | Sterimol/B2: 3.49886 | Sterimol/B3: 6.50271 | |||
| Sterimol/B4: 6.94357 | Sterimol/L: 16.018 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.299 | Positive charged surface: 422.841 | Negative charged surface: 180.458 | Volume: 356.5 | |||
| Hydrophobic surface: 526.076 | Hydrophilic surface: 77.223 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules
