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| SMILES: | S(=O)(=O)(CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(C(C)C)C(OC)=O)c1cccc c1 |
| InChI: | InChI=1/C21H28N2O8S/c1-12(2)18(21(28)31-3)23-20(27)13-9-15(19(26)16(24)10-13)22-17(25)11-32(29,30)14-7-5-4-6-8-14/h4-9,12,15-16,18-19,24,26H,10-11H2,1-3H3,(H,22,25)(H,23,27)/t15-,16-,18+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=85.3245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.527 g/mol | logS: -3.15072 | SlogP: -0.6892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0641483 | Sterimol/B1: 2.5053 | Sterimol/B2: 3.60926 | Sterimol/B3: 6.85838 | |||
| Sterimol/B4: 7.82418 | Sterimol/L: 21.243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.736 | Positive charged surface: 474.364 | Negative charged surface: 274.372 | Volume: 413.25 | |||
| Hydrophobic surface: 470.27 | Hydrophilic surface: 278.466 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.