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ASINEX-ZINC03550274

 MMsINC code: MMs00289003
Type: Neutral
Formula: C19H14FN5OS
SMILES:   S(CC(=O)Nc1cc(F)ccc1)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C19H14FN5OS/c20-13-5-4-6-14(9-13)24-17(26)11-27-19-16-10-23-25(18(16)21-12-22-19)15-7-2-1-3-8-15/h1-10,12H,11H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=101.636 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: 0.00813047  Sterimol/B1: 2.63018  Sterimol/B2: 2.77938  Sterimol/B3: 4.21056
  Sterimol/B4: 4.47597  Sterimol/L: 21.5611 
 
 Surface and Volume Properties
  Accessible surface: 634.426  Positive charged surface: 362.173  Negative charged surface: 266.23  Volume: 334.25
  Hydrophobic surface: 499.105  Hydrophilic surface: 135.321
 
 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.