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| SMILES: | S1C2N(C(=O)C2NC(=O)C(O)c2ccccc2)C(C(=O)[O-])=C(C1)COC(=O)C |
| InChI: | InChI=1/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-12(16(24)20(17)13(11)18(25)26)19-15(23)14(22)10-5-3-2-4-6-10/h2-6,12,14,17,22H,7-8H2,1H3,(H,19,23)(H,25,26)/p-1/t12-,14+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.393 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.407 g/mol | logS: -3.81812 | SlogP: -1.2175 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0561916 | Sterimol/B1: 2.71408 | Sterimol/B2: 2.97901 | Sterimol/B3: 5.46352 | |||
| Sterimol/B4: 7.24354 | Sterimol/L: 19.1223 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.886 | Positive charged surface: 298.543 | Negative charged surface: 322.242 | Volume: 348.125 | |||
| Hydrophobic surface: 360.416 | Hydrophilic surface: 288.47 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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