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| SMILES: | S1CC(N(C1)C(=O)c1ccccc1C)C(=O)NC(CCC[NH+](CC)CC)C |
| InChI: | InChI=1/C21H33N3O2S/c1-5-23(6-2)13-9-11-17(4)22-20(25)19-14-27-15-24(19)21(26)18-12-8-7-10-16(18)3/h7-8,10,12,17,19H,5-6,9,11,13-15H2,1-4H3,(H,22,25)/p+1/t17-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.0529 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.588 g/mol | logS: -4.1764 | SlogP: 1.71972 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145661 | Sterimol/B1: 2.34651 | Sterimol/B2: 3.47965 | Sterimol/B3: 5.12814 | |||
| Sterimol/B4: 9.84784 | Sterimol/L: 13.754 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.008 | Positive charged surface: 466.854 | Negative charged surface: 194.154 | Volume: 411.75 | |||
| Hydrophobic surface: 509.135 | Hydrophilic surface: 151.873 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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