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CHEMBRIDGE-ZINC04247946

 MMsINC code: MMs00766595
Type: Neutral
Formula: C19H18N2O2S
SMILES:   s1cc(nc1C)-c1ccc(NC(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C19H18N2O2S/c1-3-23-17-10-6-15(7-11-17)19(22)21-16-8-4-14(5-9-16)18-12-24-13(2)20-18/h4-12H,3H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -4.98956  SlogP: 4.76952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102221  Sterimol/B1: 2.50815  Sterimol/B2: 2.89565  Sterimol/B3: 3.05075
  Sterimol/B4: 5.00385  Sterimol/L: 21.6584 
 
 Surface and Volume Properties
  Accessible surface: 616.816  Positive charged surface: 347.617  Negative charged surface: 269.199  Volume: 324.25
  Hydrophobic surface: 543.333  Hydrophilic surface: 73.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.