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CHEMSTAR-ZINC00066764

 MMsINC code: MMs01072690
Type: Neutral
Formula: C16H14OS2
SMILES:   s1cccc1\C=C\1/CCC\C(=C/c2sccc2)\C/1=O
InChI:   InChI=1/C16H14OS2/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2/b12-10-,13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.419 g/mol  logS: -4.52975  SlogP: 5.0296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0426845  Sterimol/B1: 2.9709  Sterimol/B2: 2.99244  Sterimol/B3: 3.69126
  Sterimol/B4: 6.67418  Sterimol/L: 14.8525 
 
 Surface and Volume Properties
  Accessible surface: 493.874  Positive charged surface: 254.72  Negative charged surface: 239.154  Volume: 265.75
  Hydrophobic surface: 481.995  Hydrophilic surface: 11.879
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.