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| SMILES: | S(=O)(=O)(NC(=O)NC(CC(=O)N)C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C12H15N3O6S/c1-7-2-4-8(5-3-7)22(20,21)15-12(19)14-9(11(17)18)6-10(13)16/h2-5,9H,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/p-1/t9-/m0/s1 |
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Potential Energy Epot(MMFF94)=-33.4531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.325 g/mol | logS: -2.54197 | SlogP: -2.02318 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183763 | Sterimol/B1: 3.5791 | Sterimol/B2: 3.63488 | Sterimol/B3: 5.16992 | |||
| Sterimol/B4: 6.75064 | Sterimol/L: 13.7474 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.827 | Positive charged surface: 269.575 | Negative charged surface: 268.251 | Volume: 269.125 | |||
| Hydrophobic surface: 252.031 | Hydrophilic surface: 285.796 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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