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| SMILES: | S(=O)(=O)(NCCCCCC(=O)[O-])c1ccc(Oc2ccccc2C)cc1 |
| InChI: | InChI=1/C19H23NO5S/c1-15-7-4-5-8-18(15)25-16-10-12-17(13-11-16)26(23,24)20-14-6-2-3-9-19(21)22/h4-5,7-8,10-13,20H,2-3,6,9,14H2,1H3,(H,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=30.9792 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.453 g/mol | logS: -3.90956 | SlogP: 2.37592 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0497718 | Sterimol/B1: 2.47844 | Sterimol/B2: 3.29009 | Sterimol/B3: 4.80198 | |||
| Sterimol/B4: 9.31563 | Sterimol/L: 19.4361 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.47 | Positive charged surface: 381.922 | Negative charged surface: 287.548 | Volume: 354.625 | |||
| Hydrophobic surface: 482.754 | Hydrophilic surface: 186.716 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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