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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COC(=O)c1ccccc1NC(=O)c1o ccc1 |
| 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,(H4,23,24,25,26,27,28,29,30)/p-1 |
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Potential Energy Epot(MMFF94)=67.9156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.482 g/mol | logS: -5.74111 | SlogP: 2.01917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0254421 | Sterimol/B1: 2.54293 | Sterimol/B2: 3.68856 | Sterimol/B3: 3.93077 | |||
| Sterimol/B4: 10.9283 | Sterimol/L: 22.6858 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.797 | Positive charged surface: 400.232 | Negative charged surface: 372.565 | Volume: 411 | |||
| Hydrophobic surface: 547.668 | Hydrophilic surface: 225.129 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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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