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| SMILES: | S(=O)(=O)(C(CNC(=O)C(=O)NCCC[NH+](C)C)c1occc1)c1ccc(cc1)C |
| InChI: | InChI=1/C20H27N3O5S/c1-15-7-9-16(10-8-15)29(26,27)18(17-6-4-13-28-17)14-22-20(25)19(24)21-11-5-12-23(2)3/h4,6-10,13,18H,5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/p+1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.7268 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.526 g/mol | logS: -3.93937 | SlogP: -0.03448 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0411105 | Sterimol/B1: 2.2731 | Sterimol/B2: 3.27838 | Sterimol/B3: 4.84498 | |||
| Sterimol/B4: 8.8553 | Sterimol/L: 20.8976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.716 | Positive charged surface: 498.601 | Negative charged surface: 226.115 | Volume: 399.75 | |||
| Hydrophobic surface: 527.928 | Hydrophilic surface: 196.788 | |||||
| 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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