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ALFAAESAR-ZINC00164807

 MMsINC code: MMs00020561
Type: Neutral
Formula: C8H6FNS
SMILES:   S=C=Nc1cc(F)ccc1C
InChI:   InChI=1/C8H6FNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.207 g/mol  logS: -3.02392  SlogP: 2.86842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0268378  Sterimol/B1: 2.33562  Sterimol/B2: 2.34143  Sterimol/B3: 2.51206
  Sterimol/B4: 6.29397  Sterimol/L: 10.4142 
 
 Surface and Volume Properties
  Accessible surface: 339.346  Positive charged surface: 145.44  Negative charged surface: 193.906  Volume: 150.5
  Hydrophobic surface: 232.787  Hydrophilic surface: 106.559
 
 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.