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PUBCHEM-ZINC05490692

 MMsINC code: MMs03285291
Type: Neutral
Formula: C19H13OS2+
SMILES:   s1cccc1-c1[o+]c(cc(c1)-c1ccccc1)-c1sccc1
InChI:   InChI=1/C19H13OS2/c1-2-6-14(7-3-1)15-12-16(18-8-4-10-21-18)20-17(13-15)19-9-5-11-22-19/h1-13H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -7.71962  SlogP: 6.6847  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.79467e-07  Sterimol/B1: 2.18991  Sterimol/B2: 2.19314  Sterimol/B3: 7.14354
  Sterimol/B4: 7.14399  Sterimol/L: 14.2111 
 
 Surface and Volume Properties
  Accessible surface: 553.582  Positive charged surface: 211.235  Negative charged surface: 331.276  Volume: 304.625
  Hydrophobic surface: 537.63  Hydrophilic surface: 15.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.