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| SMILES: | s1cccc1CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N |
| InChI: | InChI=1/C22H25N3O6S/c23-21(30)17(8-12-3-5-14(26)6-4-12)25-22(31)13-9-16(20(29)18(27)10-13)24-19(28)11-15-2-1-7-32-15/h1-7,9,16-18,20,26-27,29H,8,10-11H2,(H2,23,30)(H,24,28)(H,25,31)/t16-,17+,18-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.6805 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.523 g/mol | logS: -3.45879 | SlogP: -0.25436 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101502 | Sterimol/B1: 3.39931 | Sterimol/B2: 3.84278 | Sterimol/B3: 5.49539 | |||
| Sterimol/B4: 8.37735 | Sterimol/L: 19.0301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.776 | Positive charged surface: 435.8 | Negative charged surface: 299.976 | Volume: 410.25 | |||
| Hydrophobic surface: 440.234 | Hydrophilic surface: 295.542 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.