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ASINEX-ZINC00411905

 MMsINC code: MMs00129278
Type: Neutral
Formula: C16H14FN3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(F)ccc3)c2c(C)c1C
InChI:   InChI=1/C16H14FN3OS2/c1-9-10(2)23-16-14(9)15(18-8-19-16)22-7-13(21)20-12-5-3-4-11(17)6-12/h3-6,8H,7H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=82.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.438 g/mol  logS: -6.6506  SlogP: 4.17804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154208  Sterimol/B1: 2.45748  Sterimol/B2: 2.63488  Sterimol/B3: 2.85681
  Sterimol/B4: 7.72197  Sterimol/L: 17.7074 
 
 Surface and Volume Properties
  Accessible surface: 572.795  Positive charged surface: 317.927  Negative charged surface: 250.13  Volume: 302.5
  Hydrophobic surface: 440.988  Hydrophilic surface: 131.807
 
 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.