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| SMILES: | S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(=O)NC1CCCCC1)c1ccccc1 |
| InChI: | InChI=1/C19H28N4O4S/c24-18(21-19(25)20-16-7-3-1-4-8-16)15-22-11-13-23(14-12-22)28(26,27)17-9-5-2-6-10-17/h2,5-6,9-10,16H,1,3-4,7-8,11-15H2,(H2,20,21,24,25)/p+1 |
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Potential Energy Epot(MMFF94)=35.7077 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.531 g/mol | logS: -3.19302 | SlogP: -0.2657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0444182 | Sterimol/B1: 2.51177 | Sterimol/B2: 3.48738 | Sterimol/B3: 4.19153 | |||
| Sterimol/B4: 7.42304 | Sterimol/L: 20.2473 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.379 | Positive charged surface: 479.216 | Negative charged surface: 212.163 | Volume: 385 | |||
| Hydrophobic surface: 514.482 | Hydrophilic surface: 176.897 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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