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ENAMINE-ZINC00904729

 MMsINC code: MMs01235890
Type: Neutral
Formula: C19H14FN5OS
SMILES:   S(CC(=O)Nc1ccccc1F)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C19H14FN5OS/c20-15-8-4-5-9-16(15)24-17(26)11-27-19-14-10-23-25(18(14)21-12-22-19)13-6-2-1-3-7-13/h1-10,12H,11H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.419 g/mol  logS: -6.6769  SlogP: 3.6854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00798293  Sterimol/B1: 2.63148  Sterimol/B2: 2.76835  Sterimol/B3: 4.21483
  Sterimol/B4: 4.47456  Sterimol/L: 21.5631 
 
 Surface and Volume Properties
  Accessible surface: 634.417  Positive charged surface: 364.098  Negative charged surface: 264.267  Volume: 334.625
  Hydrophobic surface: 500.064  Hydrophilic surface: 134.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.