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ASINEX-ZINC01342795

 MMsINC code: MMs00240549
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C20H20N2O2S/c1-3-6-19-21-17-8-5-4-7-16(17)20(22-19)25-13-18(23)14-9-11-15(24-2)12-10-14/h4-5,7-12H,3,6,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -6.32599  SlogP: 4.56587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176973  Sterimol/B1: 2.03052  Sterimol/B2: 2.45105  Sterimol/B3: 3.25145
  Sterimol/B4: 10.0738  Sterimol/L: 18.3879 
 
 Surface and Volume Properties
  Accessible surface: 636.156  Positive charged surface: 398.09  Negative charged surface: 232.757  Volume: 343.375
  Hydrophobic surface: 513.666  Hydrophilic surface: 122.49
 
 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.