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ASINEX-ZINC00469880

 MMsINC code: MMs00136323
Type: Neutral
Formula: C11H9FN2S
SMILES:   S(Cc1ccc(F)cc1)c1ncccn1
InChI:   InChI=1/C11H9FN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.271 g/mol  logS: -3.97376  SlogP: 3.1744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609146  Sterimol/B1: 3.46117  Sterimol/B2: 3.59363  Sterimol/B3: 3.61691
  Sterimol/B4: 3.62233  Sterimol/L: 14.6427 
 
 Surface and Volume Properties
  Accessible surface: 422.124  Positive charged surface: 246.162  Negative charged surface: 175.962  Volume: 202.375
  Hydrophobic surface: 358.208  Hydrophilic surface: 63.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.