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| SMILES: | S(=O)(=O)(NCC1CCC(CC1)C(=O)NCC[NH+]1CCCC1)c1ccc(cc1)C |
| InChI: | InChI=1/C21H33N3O3S/c1-17-4-10-20(11-5-17)28(26,27)23-16-18-6-8-19(9-7-18)21(25)22-12-15-24-13-2-3-14-24/h4-5,10-11,18-19,23H,2-3,6-9,12-16H2,1H3,(H,22,25)/p+1/t18-,19+ |
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Potential Energy Epot(MMFF94)=20.8009 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.587 g/mol | logS: -3.08396 | SlogP: 0.87462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0753206 | Sterimol/B1: 2.01724 | Sterimol/B2: 3.04776 | Sterimol/B3: 4.89795 | |||
| Sterimol/B4: 10.9732 | Sterimol/L: 17.2811 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.695 | Positive charged surface: 524.738 | Negative charged surface: 201.957 | Volume: 405.75 | |||
| Hydrophobic surface: 585.897 | Hydrophilic surface: 140.798 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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