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ASINEX-ZINC05001723

 MMsINC code: MMs00431007
Type: Neutral
Formula: C14H16ClFN4OS
SMILES:   Clc1cccc(F)c1CC(=O)NCc1nnc(SC)n1CC
InChI:   InChI=1/C14H16ClFN4OS/c1-3-20-12(18-19-14(20)22-2)8-17-13(21)7-9-10(15)5-4-6-11(9)16/h4-6H,3,7-8H2,1-2H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=26.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.826 g/mol  logS: -4.66433  SlogP: 3.20407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465375  Sterimol/B1: 2.49663  Sterimol/B2: 2.8789  Sterimol/B3: 3.97747
  Sterimol/B4: 7.54952  Sterimol/L: 18.0827 
 
 Surface and Volume Properties
  Accessible surface: 580.639  Positive charged surface: 299.126  Negative charged surface: 281.513  Volume: 299
  Hydrophobic surface: 437.016  Hydrophilic surface: 143.623
 
 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.