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ENAMINE-ZINC04979569

 MMsINC code: MMs01571424
Type: Neutral
Formula: C17H12ClFN2O2S2
SMILES:   Clc1ccccc1/C(=N\S(=O)(=O)c1sccc1)/Nc1ccc(F)cc1
InChI:   InChI=1/C17H12ClFN2O2S2/c18-15-5-2-1-4-14(15)17(20-13-9-7-12(19)8-10-13)21-25(22,23)16-6-3-11-24-16/h1-11H,(H,20,21)

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Potential Energy
Epot(MMFF94)=126.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.878 g/mol  logS: -6.49087  SlogP: 4.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897991  Sterimol/B1: 3.35561  Sterimol/B2: 3.68234  Sterimol/B3: 4.36399
  Sterimol/B4: 7.30431  Sterimol/L: 15.7155 
 
 Surface and Volume Properties
  Accessible surface: 569.128  Positive charged surface: 228.314  Negative charged surface: 340.814  Volume: 318.375
  Hydrophobic surface: 502.42  Hydrophilic surface: 66.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.