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| SMILES: | s1cccc1C1NC(C2C1C(=O)N(Cc1ccccc1)C2=O)(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O4S/c1-3-13(2)22(21(27)28)17-16(18(23-22)15-10-7-11-29-15)19(25)24(20(17)26)12-14-8-5-4-6-9-14/h4-11,13,16-18,23H,3,12H2,1-2H3,(H,27,28)/p-1/t13-,16-,17+,18-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=82.45 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.502 g/mol | logS: -4.46674 | SlogP: 2.0905 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.242759 | Sterimol/B1: 3.39869 | Sterimol/B2: 3.48573 | Sterimol/B3: 5.92867 | |||
| Sterimol/B4: 8.61889 | Sterimol/L: 15.0036 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.634 | Positive charged surface: 341.449 | Negative charged surface: 288.186 | Volume: 384.875 | |||
| Hydrophobic surface: 479.729 | Hydrophilic surface: 149.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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