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ACROSORGANICS-ZINC00162210

 MMsINC code: MMs00006006
Type: Neutral
Formula: C13H12S2
SMILES:   S(CSc1ccccc1)c1ccccc1
InChI:   InChI=1/C13H12S2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.371 g/mol  logS: -4.92752  SlogP: 4.5285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116806  Sterimol/B1: 2.53234  Sterimol/B2: 3.47979  Sterimol/B3: 4.27759
  Sterimol/B4: 4.68423  Sterimol/L: 13.9415 
 
 Surface and Volume Properties
  Accessible surface: 443.602  Positive charged surface: 222.249  Negative charged surface: 221.353  Volume: 226.125
  Hydrophobic surface: 378.695  Hydrophilic surface: 64.907
 
 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.