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MAYBRIDGE-ZINC01025467

 MMsINC code: MMs02148328
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   S(=O)(=O)(N1CCCC1c1ccc(F)cc1)c1cnn(c1C)-c1ccccc1
InChI:   InChI=1/C20H20FN3O2S/c1-15-20(14-22-24(15)18-6-3-2-4-7-18)27(25,26)23-13-5-8-19(23)16-9-11-17(21)12-10-16/h2-4,6-7,9-12,14,19H,5,8,13H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -4.381  SlogP: 3.94112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174459  Sterimol/B1: 2.6749  Sterimol/B2: 4.20601  Sterimol/B3: 4.49631
  Sterimol/B4: 8.08612  Sterimol/L: 14.4366 
 
 Surface and Volume Properties
  Accessible surface: 566.394  Positive charged surface: 311.12  Negative charged surface: 255.274  Volume: 350.375
  Hydrophobic surface: 497.336  Hydrophilic surface: 69.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.