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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(= O)NCc1ccccc1 |
| InChI: | InChI=1/C28H25N3O5S/c1-19-7-9-22(10-8-19)27(32)31-25(28(33)30-18-20-5-3-2-4-6-20)17-23-13-16-26(36-23)21-11-14-24(15-12-21)37(29,34)35/h2-17H,18H2,1H3,(H,30,33)(H,31,32)(H2,29,34,35)/b25-17+ |
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Potential Energy Epot(MMFF94)=92.8844 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.59 g/mol | logS: -8.65803 | SlogP: 4.25612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0434906 | Sterimol/B1: 3.9305 | Sterimol/B2: 4.18231 | Sterimol/B3: 6.58252 | |||
| Sterimol/B4: 6.76844 | Sterimol/L: 21.6082 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.314 | Positive charged surface: 415.055 | Negative charged surface: 380.259 | Volume: 471.875 | |||
| Hydrophobic surface: 601.888 | Hydrophilic surface: 193.426 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
