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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)c1ccccc1NC(=O)c1occc1 |
| InChI: | InChI=1/C22H21N3O7S/c23-33(29,30)16-9-7-15(8-10-16)11-12-24-20(26)14-32-22(28)17-4-1-2-5-18(17)25-21(27)19-6-3-13-31-19/h1-10,13H,11-12,14H2,(H,24,26)(H,25,27)(H2,23,29,30) |
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Potential Energy Epot(MMFF94)=74.432 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.49 g/mol | logS: -5.71672 | SlogP: 1.69497 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.015959 | Sterimol/B1: 2.51281 | Sterimol/B2: 3.53832 | Sterimol/B3: 3.74533 | |||
| Sterimol/B4: 10.2298 | Sterimol/L: 24.0288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.54 | Positive charged surface: 425.602 | Negative charged surface: 350.938 | Volume: 408.75 | |||
| Hydrophobic surface: 524.371 | Hydrophilic surface: 252.169 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 0 | ||||
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Ions/Tautomers related molecules
