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| SMILES: | S1CC(C)C(=NC1C(NC(=O)Cc1sccc1)C=O)C(=O)[O-] |
| InChI: | InChI=1/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,8,10,13H,5,7H2,1H3,(H,15,18)(H,19,20)/p-1/t8-,10-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.073 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.416 g/mol | logS: -3.21925 | SlogP: -0.12583 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0967077 | Sterimol/B1: 2.92211 | Sterimol/B2: 4.00853 | Sterimol/B3: 5.05865 | |||
| Sterimol/B4: 5.50083 | Sterimol/L: 16.0656 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.238 | Positive charged surface: 283.262 | Negative charged surface: 275.976 | Volume: 293.75 | |||
| Hydrophobic surface: 334.763 | Hydrophilic surface: 224.475 | |||||
| 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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