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PUBCHEM-ZINC04668723

 MMsINC code: MMs03150712
Type: Neutral
Formula: C19H14O2S
SMILES:   S1(OC(c2c1cccc2)(c1ccccc1)c1ccccc1)=O
InChI:   InChI=1/C19H14O2S/c20-22-18-14-8-7-13-17(18)19(21-22,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.385 g/mol  logS: -5.58781  SlogP: 4.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.453651  Sterimol/B1: 2.51131  Sterimol/B2: 3.46583  Sterimol/B3: 5.71318
  Sterimol/B4: 8.49262  Sterimol/L: 11.974 
 
 Surface and Volume Properties
  Accessible surface: 501.897  Positive charged surface: 262.47  Negative charged surface: 239.427  Volume: 285.375
  Hydrophobic surface: 440.306  Hydrophilic surface: 61.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.