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| SMILES: | s1cccc1CC(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C19H29N3O6S/c1-10(2)6-12(17(20)26)22-18(27)19(28)8-13(16(25)14(23)9-19)21-15(24)7-11-4-3-5-29-11/h3-5,10,12-14,16,23,25,28H,6-9H2,1-2H3,(H2,20,26)(H,21,24)(H,22,27)/t12-,13+,14-,16-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=101.801 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.522 g/mol | logS: -3.35446 | SlogP: -0.96173 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0675037 | Sterimol/B1: 2.51623 | Sterimol/B2: 2.8798 | Sterimol/B3: 4.73211 | |||
| Sterimol/B4: 8.17312 | Sterimol/L: 18.9217 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.257 | Positive charged surface: 456.94 | Negative charged surface: 247.316 | Volume: 389.375 | |||
| Hydrophobic surface: 416.533 | Hydrophilic surface: 287.724 | |||||
| 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.