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| SMILES: | S(=O)(=O)(CCC(OCC(=O)NC1CCCc2c1cccc2)=O)c1ccc(cc1)C |
| InChI: | InChI=1/C22H25NO5S/c1-16-9-11-18(12-10-16)29(26,27)14-13-22(25)28-15-21(24)23-20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,9-12,20H,4,6,8,13-15H2,1H3,(H,23,24)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.2596 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.51 g/mol | logS: -5.13091 | SlogP: 2.99129 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0282682 | Sterimol/B1: 2.39407 | Sterimol/B2: 4.30413 | Sterimol/B3: 5.72797 | |||
| Sterimol/B4: 6.05449 | Sterimol/L: 22.5247 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.863 | Positive charged surface: 425.087 | Negative charged surface: 289.776 | Volume: 388.25 | |||
| Hydrophobic surface: 577.593 | Hydrophilic surface: 137.27 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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: no related molecules available.