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| SMILES: | S(Cc1ccccc1)CC([NH3+])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O )N |
| InChI: | InChI=1/C23H35N5O4S/c1-15(2)11-18(21(30)26-12-20(25)29)27-22(31)19-9-6-10-28(19)23(32)17(24)14-33-13-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14,24H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)/p+1/t17-,18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.3765 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.638 g/mol | logS: -4.81937 | SlogP: -0.0799 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0878173 | Sterimol/B1: 2.81505 | Sterimol/B2: 3.05837 | Sterimol/B3: 5.98114 | |||
| Sterimol/B4: 9.47962 | Sterimol/L: 22.9023 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 819.254 | Positive charged surface: 572.671 | Negative charged surface: 246.583 | Volume: 469.75 | |||
| Hydrophobic surface: 516.827 | Hydrophilic surface: 302.427 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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