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| SMILES: | S(=O)(=O)(NC(CCSC)C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(F) cc1 |
| InChI: | InChI=1/C18H22FN3O5S3/c1-28-11-10-17(22-30(26,27)16-8-4-14(19)5-9-16)18(23)21-12-13-2-6-15(7-3-13)29(20,24)25/h2-9,17,22H,10-12H2,1H3,(H3,20,21,23,24,25)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=27.2021 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.578 g/mol | logS: -4.90296 | SlogP: 1.7801 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118469 | Sterimol/B1: 2.50252 | Sterimol/B2: 3.26795 | Sterimol/B3: 5.02971 | |||
| Sterimol/B4: 10.9452 | Sterimol/L: 17.0145 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.647 | Positive charged surface: 310.12 | Negative charged surface: 376.527 | Volume: 395.75 | |||
| Hydrophobic surface: 433.026 | Hydrophilic surface: 253.621 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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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