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ALFAAESAR-ZINC04282647

 MMsINC code: MMs00024683
Type: Neutral
Formula: C8H10S
SMILES:   SCc1ccccc1C
InChI:   InChI=1/C8H10S/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -2.82082  SlogP: 2.69122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0853112  Sterimol/B1: 2.35292  Sterimol/B2: 2.36075  Sterimol/B3: 3.52841
  Sterimol/B4: 6.00999  Sterimol/L: 10.1047 
 
 Surface and Volume Properties
  Accessible surface: 327.136  Positive charged surface: 183.083  Negative charged surface: 144.053  Volume: 145.75
  Hydrophobic surface: 272.501  Hydrophilic surface: 54.635
 
 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.