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| SMILES: | S(=O)(=O)(N)c1ccc(NC(=O)CC(NC(=O)c2ccccc2)c2cc(OC)ccc2)cc1 |
| InChI: | InChI=1/C23H23N3O5S/c1-31-19-9-5-8-17(14-19)21(26-23(28)16-6-3-2-4-7-16)15-22(27)25-18-10-12-20(13-11-18)32(24,29)30/h2-14,21H,15H2,1H3,(H,25,27)(H,26,28)(H2,24,29,30)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.7633 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.519 g/mol | logS: -5.45425 | SlogP: 2.938 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0800249 | Sterimol/B1: 2.1372 | Sterimol/B2: 2.79058 | Sterimol/B3: 4.97607 | |||
| Sterimol/B4: 11.6865 | Sterimol/L: 19.5398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.218 | Positive charged surface: 435.375 | Negative charged surface: 312.843 | Volume: 408.875 | |||
| Hydrophobic surface: 548.917 | Hydrophilic surface: 199.301 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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
