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| SMILES: | S(=O)(=O)(N1CCCCCC1)c1cc(ccc1C)C(=O)Nc1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C21H24N2O5S/c1-15-10-11-16(20(24)22-18-9-5-4-8-17(18)21(25)26)14-19(15)29(27,28)23-12-6-2-3-7-13-23/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,24)(H,25,26)/p-1 |
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Potential Energy Epot(MMFF94)=45.0814 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.49 g/mol | logS: -4.61467 | SlogP: 2.17552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0562122 | Sterimol/B1: 2.42582 | Sterimol/B2: 3.87171 | Sterimol/B3: 4.09147 | |||
| Sterimol/B4: 10.0959 | Sterimol/L: 16.7276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.816 | Positive charged surface: 374.203 | Negative charged surface: 268.613 | Volume: 379.875 | |||
| Hydrophobic surface: 493.475 | Hydrophilic surface: 149.341 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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