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MAYBRIDGE-ZINC00161483

 MMsINC code: MMs02144240
Type: Neutral
Formula: C16H12O2S
SMILES:   s1c2c(cccc2)c(OC(=O)C)c1-c1ccccc1
InChI:   InChI=1/C16H12O2S/c1-11(17)18-15-13-9-5-6-10-14(13)19-16(15)12-7-3-2-4-8-12/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.336 g/mol  logS: -5.63401  SlogP: 4.4936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785638  Sterimol/B1: 2.11162  Sterimol/B2: 2.95377  Sterimol/B3: 3.96698
  Sterimol/B4: 8.06725  Sterimol/L: 14.1504 
 
 Surface and Volume Properties
  Accessible surface: 479.285  Positive charged surface: 238.957  Negative charged surface: 236.715  Volume: 256
  Hydrophobic surface: 450.505  Hydrophilic surface: 28.78
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.