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ALFAAESAR-ZINC00164905

 MMsINC code: MMs00020571
Type: Neutral
Formula: C7H5F3OS
SMILES:   S(C(F)(F)F)c1ccc(O)cc1
InChI:   InChI=1/C7H5F3OS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.176 g/mol  logS: -3.18328  SlogP: 3.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331649  Sterimol/B1: 2.53721  Sterimol/B2: 2.73692  Sterimol/B3: 3.08382
  Sterimol/B4: 4.77428  Sterimol/L: 11.1104 
 
 Surface and Volume Properties
  Accessible surface: 333.407  Positive charged surface: 117.515  Negative charged surface: 215.892  Volume: 144.625
  Hydrophobic surface: 141.081  Hydrophilic surface: 192.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.