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PUBCHEM-ZINC05581840

 MMsINC code: MMs03313584
Type: Neutral
Formula: C16H14N2O2S
SMILES:   S\C(=N/C(=O)\C=C\c1ccccc1)\Nc1ccc(O)cc1
InChI:   InChI=1/C16H14N2O2S/c19-14-9-7-13(8-10-14)17-16(21)18-15(20)11-6-12-4-2-1-3-5-12/h1-11,19H,(H2,17,18,20,21)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -5.02524  SlogP: 3.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160878  Sterimol/B1: 2.59642  Sterimol/B2: 2.99417  Sterimol/B3: 3.80031
  Sterimol/B4: 7.72451  Sterimol/L: 15.911 
 
 Surface and Volume Properties
  Accessible surface: 551.682  Positive charged surface: 285.343  Negative charged surface: 266.339  Volume: 279.5
  Hydrophobic surface: 401.328  Hydrophilic surface: 150.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.