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| SMILES: | S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NCCC[NH+]1CCCCC1C |
| InChI: | InChI=1/C21H31N3O2S/c1-16-9-6-7-13-23(16)14-8-12-22-20(26)19-15-27-21(24(19)17(2)25)18-10-4-3-5-11-18/h3-5,10-11,16,19,21H,6-9,12-15H2,1-2H3,(H,22,26)/p+1/t16-,19+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.8343 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.572 g/mol | logS: -3.78303 | SlogP: 1.7082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0731582 | Sterimol/B1: 3.24592 | Sterimol/B2: 3.88648 | Sterimol/B3: 5.39893 | |||
| Sterimol/B4: 6.99117 | Sterimol/L: 18.5925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.882 | Positive charged surface: 469.291 | Negative charged surface: 209.591 | Volume: 397.625 | |||
| Hydrophobic surface: 558.449 | Hydrophilic surface: 120.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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