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NCID-ZINC05368682

 MMsINC code: MMs02454992
Type: Neutral
Formula: C14H14OS2
SMILES:   S(Sc1ccc(cc1)C)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H14OS2/c1-11-3-7-13(8-4-11)16-17(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -5.55055  SlogP: 4.11834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454857  Sterimol/B1: 3.172  Sterimol/B2: 3.5684  Sterimol/B3: 3.60487
  Sterimol/B4: 4.27872  Sterimol/L: 16.7541 
 
 Surface and Volume Properties
  Accessible surface: 496.17  Positive charged surface: 262.502  Negative charged surface: 233.667  Volume: 251
  Hydrophobic surface: 460.266  Hydrophilic surface: 35.904
 
 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.