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| SMILES: | s1cccc1CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C19H27N3O5S/c1-10(2)6-14(18(20)26)22-19(27)11-7-13(17(25)15(23)8-11)21-16(24)9-12-4-3-5-28-12/h3-5,7,10,13-15,17,23,25H,6,8-9H2,1-2H3,(H2,20,26)(H,21,24)(H,22,27)/t13-,14-,15-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.0522 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.507 g/mol | logS: -3.55079 | SlogP: -0.15653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129149 | Sterimol/B1: 3.45854 | Sterimol/B2: 3.50547 | Sterimol/B3: 6.50241 | |||
| Sterimol/B4: 8.54781 | Sterimol/L: 17.7074 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.767 | Positive charged surface: 433.575 | Negative charged surface: 265.191 | Volume: 380.875 | |||
| Hydrophobic surface: 406.785 | Hydrophilic surface: 291.982 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.