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PUBCHEM-ZINC05018284

 MMsINC code: MMs03189842
Type: Neutral
Formula: C19H17OS+
SMILES:   [S+](c1ccc(OC)cc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H17OS/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -5.974  SlogP: 4.7906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22139  Sterimol/B1: 3.10383  Sterimol/B2: 4.75429  Sterimol/B3: 5.12746
  Sterimol/B4: 6.76136  Sterimol/L: 13.4799 
 
 Surface and Volume Properties
  Accessible surface: 538.344  Positive charged surface: 332.568  Negative charged surface: 205.775  Volume: 296.75
  Hydrophobic surface: 517.261  Hydrophilic surface: 21.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.