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| SMILES: | s1cccc1CC(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C22H27N3O6S/c23-20(29)15(9-13-5-2-1-3-6-13)25-21(30)22(31)11-16(19(28)17(26)12-22)24-18(27)10-14-7-4-8-32-14/h1-8,15-17,19,26,28,31H,9-12H2,(H2,23,29)(H,24,27)(H,25,30)/t15-,16+,17-,19-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=118.439 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.539 g/mol | logS: -3.62441 | SlogP: -0.76516 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0726932 | Sterimol/B1: 2.50847 | Sterimol/B2: 3.21507 | Sterimol/B3: 4.35399 | |||
| Sterimol/B4: 9.75806 | Sterimol/L: 18.7076 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.042 | Positive charged surface: 445.398 | Negative charged surface: 287.644 | Volume: 416.625 | |||
| Hydrophobic surface: 491.242 | Hydrophilic surface: 241.8 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.