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PUBCHEM-ZINC06556280

 MMsINC code: MMs03794185
Type: Neutral
Formula: C13H12OS2
SMILES:   S(c1ccc(S(=O)C)cc1)c1ccccc1
InChI:   InChI=1/C13H12OS2/c1-16(14)13-9-7-12(8-10-13)15-11-5-3-2-4-6-11/h2-10H,1H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -4.52031  SlogP: 3.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918522  Sterimol/B1: 2.23175  Sterimol/B2: 3.50552  Sterimol/B3: 3.71167
  Sterimol/B4: 5.937  Sterimol/L: 13.5977 
 
 Surface and Volume Properties
  Accessible surface: 462.873  Positive charged surface: 245.761  Negative charged surface: 217.112  Volume: 234.625
  Hydrophobic surface: 374.459  Hydrophilic surface: 88.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.