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| SMILES: | S(=O)(=O)(NCc1ccc(cc1)C(=O)NC1CCC(CC1)C)c1ccc(OC)cc1 |
| InChI: | InChI=1/C22H28N2O4S/c1-16-3-9-19(10-4-16)24-22(25)18-7-5-17(6-8-18)15-23-29(26,27)21-13-11-20(28-2)12-14-21/h5-8,11-14,16,19,23H,3-4,9-10,15H2,1-2H3,(H,24,25)/t16-,19+ |
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Potential Energy Epot(MMFF94)=48.1684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.542 g/mol | logS: -5.17363 | SlogP: 3.7486 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0442821 | Sterimol/B1: 2.64669 | Sterimol/B2: 3.45901 | Sterimol/B3: 4.16039 | |||
| Sterimol/B4: 6.7868 | Sterimol/L: 21.0406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.165 | Positive charged surface: 456.636 | Negative charged surface: 257.529 | Volume: 394.25 | |||
| Hydrophobic surface: 566.028 | Hydrophilic surface: 148.137 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.