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| SMILES: | Clc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)NC(CCC(=O)NCC)C(=O)[O-])cc1 |
| InChI: | InChI=1/C20H22ClN3O6S/c1-2-22-18(25)12-11-17(20(27)28)24-31(29,30)16-9-7-15(8-10-16)23-19(26)13-3-5-14(21)6-4-13/h3-10,17,24H,2,11-12H2,1H3,(H,22,25)(H,23,26)(H,27,28)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.8344 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.922 g/mol | logS: -4.7669 | SlogP: 0.9054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0335099 | Sterimol/B1: 2.51039 | Sterimol/B2: 4.72846 | Sterimol/B3: 5.00686 | |||
| Sterimol/B4: 5.49434 | Sterimol/L: 24.3733 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.716 | Positive charged surface: 370.425 | Negative charged surface: 370.291 | Volume: 402.75 | |||
| Hydrophobic surface: 489.976 | Hydrophilic surface: 250.74 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 0 | ||||
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