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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(Oc1ccccc1)CC |
| InChI: | InChI=1/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/p-1/t11-,12+,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.9793 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.441 g/mol | logS: -4.28439 | SlogP: 0.141 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132903 | Sterimol/B1: 2.53073 | Sterimol/B2: 4.18951 | Sterimol/B3: 5.10002 | |||
| Sterimol/B4: 8.31567 | Sterimol/L: 16.097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.44 | Positive charged surface: 303.938 | Negative charged surface: 282.964 | Volume: 346.875 | |||
| Hydrophobic surface: 391.106 | Hydrophilic surface: 227.334 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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: 1 | ||||
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