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OTAVA-ZINC05214009

 MMsINC code: MMs02589086
Type: Neutral
Formula: C8H8FN3S
SMILES:   S\C(=N/N=C\c1ccccc1F)\N
InChI:   InChI=1/C8H8FN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.237 g/mol  logS: -3.31041  SlogP: 1.4041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116475  Sterimol/B1: 2.15413  Sterimol/B2: 2.511  Sterimol/B3: 2.62063
  Sterimol/B4: 5.91437  Sterimol/L: 12.4167 
 
 Surface and Volume Properties
  Accessible surface: 381.932  Positive charged surface: 207.907  Negative charged surface: 174.024  Volume: 171.25
  Hydrophobic surface: 220.394  Hydrophilic surface: 161.538
 
 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.