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ASINEX-ZINC00420293

 MMsINC code: MMs00133140
Type: Neutral
Formula: C18H12FN3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cccc2)c1ccc(F)cc1
InChI:   InChI=1/C18H12FN3S/c19-13-9-7-12(8-10-13)18-20-15-5-2-1-4-14(15)17(21-22-18)16-6-3-11-23-16/h1-11H,(H,20,22)

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Potential Energy
Epot(MMFF94)=123.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.379 g/mol  logS: -5.97963  SlogP: 4.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068361  Sterimol/B1: 3.17634  Sterimol/B2: 3.33296  Sterimol/B3: 3.78737
  Sterimol/B4: 8.67449  Sterimol/L: 15.3421 
 
 Surface and Volume Properties
  Accessible surface: 536.849  Positive charged surface: 259.111  Negative charged surface: 277.738  Volume: 291.25
  Hydrophobic surface: 491.313  Hydrophilic surface: 45.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.