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ALFAAESAR-ZINC05241107

 MMsINC code: MMs00025870
Type: Neutral
Formula: C11H10S
SMILES:   s1c(ccc1C)-c1ccccc1
InChI:   InChI=1/C11H10S/c1-9-7-8-11(12-9)10-5-3-2-4-6-10/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.267 g/mol  logS: -3.7472  SlogP: 3.72352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00755089  Sterimol/B1: 2.19258  Sterimol/B2: 2.51219  Sterimol/B3: 3.19796
  Sterimol/B4: 4.31008  Sterimol/L: 12.825 
 
 Surface and Volume Properties
  Accessible surface: 376.28  Positive charged surface: 185.709  Negative charged surface: 190.572  Volume: 179
  Hydrophobic surface: 376.28  Hydrophilic surface: 0
 
 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.