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| SMILES: | S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C21H29N3O4S/c1-4-24-11-7-9-17(24)12-22-20(25)14-29(26,27)13-19-16(3)28-21(23-19)18-10-6-5-8-15(18)2/h5-6,8,10,17H,4,7,9,11-14H2,1-3H3,(H,22,25)/p+1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.8547 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.554 g/mol | logS: -4.83569 | SlogP: 1.32304 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0575167 | Sterimol/B1: 2.55005 | Sterimol/B2: 5.68962 | Sterimol/B3: 5.76777 | |||
| Sterimol/B4: 6.07434 | Sterimol/L: 20.1273 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.25 | Positive charged surface: 492.749 | Negative charged surface: 237.501 | Volume: 405.25 | |||
| Hydrophobic surface: 592.317 | Hydrophilic surface: 137.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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