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ENAMINE-ZINC04240873

 MMsINC code: MMs01536606
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C18H16N2O2S/c1-12-19-16-6-4-3-5-15(16)18(20-12)23-11-17(21)13-7-9-14(22-2)10-8-13/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.609  SlogP: 3.92182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00590618  Sterimol/B1: 2.17009  Sterimol/B2: 2.37564  Sterimol/B3: 2.51209
  Sterimol/B4: 8.18776  Sterimol/L: 18.6134 
 
 Surface and Volume Properties
  Accessible surface: 580.523  Positive charged surface: 350.135  Negative charged surface: 225.078  Volume: 308.75
  Hydrophobic surface: 473.263  Hydrophilic surface: 107.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.