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ALFAAESAR-ZINC01847401

 MMsINC code: MMs00022231
Type: Neutral
Formula: C7H5F3S
SMILES:   S(C(F)(F)F)c1ccccc1
InChI:   InChI=1/C7H5F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.177 g/mol  logS: -3.54523  SlogP: 3.7184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325606  Sterimol/B1: 2.63611  Sterimol/B2: 2.64001  Sterimol/B3: 3.30918
  Sterimol/B4: 4.5868  Sterimol/L: 10.4412 
 
 Surface and Volume Properties
  Accessible surface: 321.02  Positive charged surface: 100.158  Negative charged surface: 220.863  Volume: 137.75
  Hydrophobic surface: 180.401  Hydrophilic surface: 140.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.