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PUBCHEM-ZINC05757394

 MMsINC code: MMs03372612
Type: Neutral
Formula: C15H15OS+
SMILES:   [S+]1(OC(c2c1cccc2)(C)C)c1ccccc1
InChI:   InChI=1/C15H15OS/c1-15(2)13-10-6-7-11-14(13)17(16-15)12-8-4-3-5-9-12/h3-11H,1-2H3/q+1/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.35 g/mol  logS: -5.13114  SlogP: 4.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145826  Sterimol/B1: 2.39765  Sterimol/B2: 3.44079  Sterimol/B3: 3.44212
  Sterimol/B4: 7.48465  Sterimol/L: 11.6735 
 
 Surface and Volume Properties
  Accessible surface: 430.596  Positive charged surface: 259.069  Negative charged surface: 171.526  Volume: 237.75
  Hydrophobic surface: 366.537  Hydrophilic surface: 64.059
 
 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.