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| SMILES: | S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1cc2Cc3cc(S(=O)(=O)NC(C(C)C)C( =O)[O-])ccc3-c2cc1 |
| InChI: | InChI=1/C23H28N2O8S2/c1-12(2)20(22(26)27)24-34(30,31)16-5-7-18-14(10-16)9-15-11-17(6-8-19(15)18)35(32,33)25-21(13(3)4)23(28)29/h5-8,10-13,20-21,24-25H,9H2,1-4H3,(H,26,27)(H,28,29)/p-2/t20-,21+ |
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Potential Energy Epot(MMFF94)=67.0613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 522.599 g/mol | logS: -5.93218 | SlogP: -0.63663 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0879781 | Sterimol/B1: 3.59762 | Sterimol/B2: 4.03824 | Sterimol/B3: 5.71396 | |||
| Sterimol/B4: 6.72142 | Sterimol/L: 20.0754 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.864 | Positive charged surface: 363.516 | Negative charged surface: 361.47 | Volume: 451.125 | |||
| Hydrophobic surface: 403.974 | Hydrophilic surface: 329.89 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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