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| SMILES: | s1cc(nc1C)C(=O)N1CCC(NC(=O)C2CC[NH2+]CC2)CC1C(=O)NC(CC(C)C)C (=O)N |
| InChI: | InChI=1/C23H36N6O4S/c1-13(2)10-17(20(24)30)28-22(32)19-11-16(27-21(31)15-4-7-25-8-5-15)6-9-29(19)23(33)18-12-34-14(3)26-18/h12-13,15-17,19,25H,4-11H2,1-3H3,(H2,24,30)(H,27,31)(H,28,32)/p+1/t16-,17+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.1924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.653 g/mol | logS: -3.22677 | SlogP: -0.46948 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0610139 | Sterimol/B1: 3.07334 | Sterimol/B2: 3.08634 | Sterimol/B3: 4.35248 | |||
| Sterimol/B4: 10.846 | Sterimol/L: 18.3207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 780.393 | Positive charged surface: 553.154 | Negative charged surface: 227.239 | Volume: 474.75 | |||
| Hydrophobic surface: 536.792 | Hydrophilic surface: 243.601 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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