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OAKWOOD-ZINC04244668

 MMsINC code: MMs02549356
Type: Neutral
Formula: C7H6ClFS
SMILES:   Clc1cc(ccc1F)CS
InChI:   InChI=1/C7H6ClFS/c8-6-3-5(4-10)1-2-7(6)9/h1-3,10H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.642 g/mol  logS: -3.37617  SlogP: 3.1753  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0629772  Sterimol/B1: 2.31862  Sterimol/B2: 2.50922  Sterimol/B3: 3.53665
  Sterimol/B4: 5.83718  Sterimol/L: 10.4916 
 
 Surface and Volume Properties
  Accessible surface: 336.256  Positive charged surface: 140.304  Negative charged surface: 195.952  Volume: 147.875
  Hydrophobic surface: 276.158  Hydrophilic surface: 60.098
 
 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.