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OAKWOOD-ZINC02506744

 MMsINC code: MMs02543805
Type: Neutral
Formula: C7H2F3NS
SMILES:   S=C=Nc1cc(F)cc(F)c1F
InChI:   InChI=1/C7H2F3NS/c8-4-1-5(9)7(10)6(2-4)11-3-12/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.16 g/mol  logS: -3.45341  SlogP: 2.8382  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.40988e-07  Sterimol/B1: 2.33162  Sterimol/B2: 2.33438  Sterimol/B3: 2.56488
  Sterimol/B4: 5.65656  Sterimol/L: 10.9152 
 
 Surface and Volume Properties
  Accessible surface: 322.381  Positive charged surface: 110.905  Negative charged surface: 211.476  Volume: 137.875
  Hydrophobic surface: 210.662  Hydrophilic surface: 111.719
 
 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.