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| SMILES: | S1C2N(C(=O)C2NC(=O)C(CC)c2ccccc2)C(C(=O)[O-])=C(C1)COC(=O)C |
| InChI: | InChI=1/C20H22N2O6S/c1-3-14(12-7-5-4-6-8-12)17(24)21-15-18(25)22-16(20(26)27)13(9-28-11(2)23)10-29-19(15)22/h4-8,14-15,19H,3,9-10H2,1-2H3,(H,21,24)(H,26,27)/p-1/t14-,15-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.5358 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.462 g/mol | logS: -4.79912 | SlogP: 0.1472 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0718553 | Sterimol/B1: 2.12205 | Sterimol/B2: 4.06287 | Sterimol/B3: 5.46624 | |||
| Sterimol/B4: 6.75218 | Sterimol/L: 20.5771 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.357 | Positive charged surface: 338.073 | Negative charged surface: 317.213 | Volume: 376.625 | |||
| Hydrophobic surface: 428.673 | Hydrophilic surface: 260.684 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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