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PUBCHEM-ZINC05419590

 MMsINC code: MMs03263358
Type: Neutral
Formula: C20H18OS2
SMILES:   S(C(Sc1ccccc1)c1cccc(C)c1O)c1ccccc1
InChI:   InChI=1/C20H18OS2/c1-15-9-8-14-18(19(15)21)20(22-16-10-4-2-5-11-16)23-17-12-6-3-7-13-17/h2-14,20-21H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -6.66917  SlogP: 6.37932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205065  Sterimol/B1: 2.65141  Sterimol/B2: 3.04279  Sterimol/B3: 5.63316
  Sterimol/B4: 7.316  Sterimol/L: 14.9749 
 
 Surface and Volume Properties
  Accessible surface: 568.602  Positive charged surface: 319.175  Negative charged surface: 249.428  Volume: 324.625
  Hydrophobic surface: 513.072  Hydrophilic surface: 55.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.