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| SMILES: | S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCc2ccc(S(=O)([O-])=[NH])cc2)c( cc1)C |
| InChI: | InChI=1/C20H25N3O5S2/c1-15-5-8-18(30(27,28)23-11-3-2-4-12-23)13-19(15)20(24)22-14-16-6-9-17(10-7-16)29(21,25)26/h5-10,13H,2-4,11-12,14H2,1H3,(H3,21,22,24,25,26)/p-1 |
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Potential Energy Epot(MMFF94)=27.6768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.56 g/mol | logS: -4.69154 | SlogP: 2.33762 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123376 | Sterimol/B1: 2.31796 | Sterimol/B2: 2.6385 | Sterimol/B3: 5.87742 | |||
| Sterimol/B4: 10.633 | Sterimol/L: 15.619 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.972 | Positive charged surface: 363.779 | Negative charged surface: 314.192 | Volume: 396.625 | |||
| Hydrophobic surface: 470.448 | Hydrophilic surface: 207.524 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
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