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APOLLO-ZINC00164750

 MMsINC code: MMs00047559
Type: Neutral
Formula: C8H4F3NOS
SMILES:   S=C=Nc1ccccc1OC(F)(F)F
InChI:   InChI=1/C8H4F3NOS/c9-8(10,11)13-7-4-2-1-3-6(7)12-5-14/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.186 g/mol  logS: -3.7578  SlogP: 3.7394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.028591  Sterimol/B1: 2.6368  Sterimol/B2: 2.63932  Sterimol/B3: 2.78972
  Sterimol/B4: 6.48672  Sterimol/L: 11.5355 
 
 Surface and Volume Properties
  Accessible surface: 365.003  Positive charged surface: 109.331  Negative charged surface: 255.672  Volume: 165.375
  Hydrophobic surface: 138.319  Hydrophilic surface: 226.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.