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| SMILES: | S1CC(N(C(=O)c2cc(OC)ccc2)C1C(C)C)C(=O)NCCCCCC[NH3+] |
| InChI: | InChI=1/C21H33N3O3S/c1-15(2)21-24(20(26)16-9-8-10-17(13-16)27-3)18(14-28-21)19(25)23-12-7-5-4-6-11-22/h8-10,13,15,18,21H,4-7,11-12,14,22H2,1-3H3,(H,23,25)/p+1/t18-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.4673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.587 g/mol | logS: -3.87422 | SlogP: 2.1534 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0731924 | Sterimol/B1: 2.27193 | Sterimol/B2: 4.03584 | Sterimol/B3: 6.46109 | |||
| Sterimol/B4: 10.962 | Sterimol/L: 18.2811 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.528 | Positive charged surface: 571.521 | Negative charged surface: 168.007 | Volume: 413.875 | |||
| Hydrophobic surface: 535.554 | Hydrophilic surface: 203.974 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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