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ALFAAESAR-ZINC01845602

 MMsINC code: MMs00022207
Type: Neutral
Formula: C8H9ClS
SMILES:   ClCc1ccc(SC)cc1
InChI:   InChI=1/C8H9ClS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.679 g/mol  logS: -3.14512  SlogP: 3.4137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039344  Sterimol/B1: 2.39397  Sterimol/B2: 3.27161  Sterimol/B3: 3.56936
  Sterimol/B4: 4.51119  Sterimol/L: 11.886 
 
 Surface and Volume Properties
  Accessible surface: 356.512  Positive charged surface: 161.428  Negative charged surface: 195.084  Volume: 161.625
  Hydrophobic surface: 234.423  Hydrophilic surface: 122.089
 
 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.