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ASINEX-ZINC05001722

 MMsINC code: MMs00431006
Type: Neutral
Formula: C13H14ClFN4OS
SMILES:   Clc1cccc(F)c1CC(=O)NCc1nnc(SC)n1C
InChI:   InChI=1/C13H14ClFN4OS/c1-19-11(17-18-13(19)21-2)7-16-12(20)6-8-9(14)4-3-5-10(8)15/h3-5H,6-7H2,1-2H3,(H,16,20)

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Potential Energy
Epot(MMFF94)=28.4172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.799 g/mol  logS: -4.33712  SlogP: 2.81397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390014  Sterimol/B1: 1.98589  Sterimol/B2: 3.19046  Sterimol/B3: 3.47888
  Sterimol/B4: 6.94558  Sterimol/L: 18.1762 
 
 Surface and Volume Properties
  Accessible surface: 553.497  Positive charged surface: 293.69  Negative charged surface: 259.807  Volume: 282.125
  Hydrophobic surface: 426.865  Hydrophilic surface: 126.632
 
 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.