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| SMILES: | S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCC[NH+](C)C)c1cc(ccc1C)C |
| InChI: | InChI=1/C19H30N4O4S/c1-14-7-8-15(2)17(12-14)28(26,27)23-10-5-6-16(23)13-21-19(25)18(24)20-9-11-22(3)4/h7-8,12,16H,5-6,9-11,13H2,1-4H3,(H,20,24)(H,21,25)/p+1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.3301 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.547 g/mol | logS: -2.70385 | SlogP: -1.16656 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0864074 | Sterimol/B1: 2.52896 | Sterimol/B2: 2.56648 | Sterimol/B3: 6.20812 | |||
| Sterimol/B4: 9.92118 | Sterimol/L: 17.654 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.949 | Positive charged surface: 511.049 | Negative charged surface: 166.9 | Volume: 400.75 | |||
| Hydrophobic surface: 498.561 | Hydrophilic surface: 179.388 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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