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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(Cc1ccccc1)C(O)=O)c1ccccc1 |
| InChI: | InChI=1/C21H24N2O5S/c24-20(22-19(21(25)26)14-16-8-3-1-4-9-16)17-10-7-13-23(15-17)29(27,28)18-11-5-2-6-12-18/h1-6,8-9,11-12,17,19H,7,10,13-15H2,(H,22,24)(H,25,26)/t17-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=58.168 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.498 g/mol | logS: -3.60508 | SlogP: 1.89937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122789 | Sterimol/B1: 2.51139 | Sterimol/B2: 3.79806 | Sterimol/B3: 4.69345 | |||
| Sterimol/B4: 9.00664 | Sterimol/L: 13.9001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.646 | Positive charged surface: 375.894 | Negative charged surface: 273.752 | Volume: 383.125 | |||
| Hydrophobic surface: 485.874 | Hydrophilic surface: 163.772 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules
