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ASINEX-ZINC00513832

 MMsINC code: MMs00137697
Type: Neutral
Formula: C10H9FN2OS
SMILES:   S1CCN=C1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C10H9FN2OS/c11-8-3-1-7(2-4-8)9(14)13-10-12-5-6-15-10/h1-4H,5-6H2,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.259 g/mol  logS: -3.50475  SlogP: 1.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010879  Sterimol/B1: 2.38175  Sterimol/B2: 2.38234  Sterimol/B3: 2.50437
  Sterimol/B4: 5.12425  Sterimol/L: 13.6953 
 
 Surface and Volume Properties
  Accessible surface: 404.681  Positive charged surface: 232.459  Negative charged surface: 172.223  Volume: 194.125
  Hydrophobic surface: 302.827  Hydrophilic surface: 101.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.