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ALFAAESAR-ZINC00167173

 MMsINC code: MMs00020647
Type: Neutral
Formula: C8H4F3NS
SMILES:   S=C=Nc1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.187 g/mol  logS: -3.62502  SlogP: 3.7512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283421  Sterimol/B1: 2.33471  Sterimol/B2: 2.81434  Sterimol/B3: 2.86098
  Sterimol/B4: 4.86468  Sterimol/L: 11.9267 
 
 Surface and Volume Properties
  Accessible surface: 352.144  Positive charged surface: 99.9877  Negative charged surface: 252.156  Volume: 157.25
  Hydrophobic surface: 134.376  Hydrophilic surface: 217.768
 
 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.