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ALFAAESAR-ZINC00157397

 MMsINC code: MMs00020338
Type: Neutral
Formula: C6H6OS
SMILES:   Sc1ccccc1O
InChI:   InChI=1/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.179 g/mol  logS: -2.04091  SlogP: 1.6809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341254  Sterimol/B1: 2.097  Sterimol/B2: 2.74311  Sterimol/B3: 3.42853
  Sterimol/B4: 4.4107  Sterimol/L: 8.86896 
 
 Surface and Volume Properties
  Accessible surface: 292.765  Positive charged surface: 148.307  Negative charged surface: 144.458  Volume: 118.75
  Hydrophobic surface: 196.632  Hydrophilic surface: 96.133
 
 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.