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MAYBRIDGE-ZINC00120763

 MMsINC code: MMs02135237
Type: Neutral
Formula: C8H6FN3OS
SMILES:   SC1=NNC(=O)N1c1cc(F)ccc1
InChI:   InChI=1/C8H6FN3OS/c9-5-2-1-3-6(4-5)12-7(13)10-11-8(12)14/h1-4H,(H,10,13)(H,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.22 g/mol  logS: -3.40444  SlogP: 1.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144884  Sterimol/B1: 2.13329  Sterimol/B2: 3.44994  Sterimol/B3: 4.20441
  Sterimol/B4: 4.90923  Sterimol/L: 10.8034 
 
 Surface and Volume Properties
  Accessible surface: 374.055  Positive charged surface: 168.136  Negative charged surface: 205.919  Volume: 170
  Hydrophobic surface: 209.508  Hydrophilic surface: 164.547
 
 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.