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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(O)=C2C(=O)Nc1c2c(ccc1OCC)cccc2 |
| InChI: | InChI=1/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)15(13)22-17(24)14-18(25)23-16(20(26)27)21(2,3)29-19(14)23/h5-10,16,19,25H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=104.45 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.474 g/mol | logS: -6.06678 | SlogP: 2.2322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0457378 | Sterimol/B1: 2.57146 | Sterimol/B2: 3.4533 | Sterimol/B3: 3.68764 | |||
| Sterimol/B4: 10.0845 | Sterimol/L: 16.3174 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.34 | Positive charged surface: 357.682 | Negative charged surface: 252.824 | Volume: 374.125 | |||
| Hydrophobic surface: 437.384 | Hydrophilic surface: 203.956 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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