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ASINEX-ZINC00933882

 MMsINC code: MMs00226081
Type: Neutral
Formula: C21H20N4O2S
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C21H20N4O2S/c1-25(2)17-7-5-16(6-8-17)23-20(26)13-28-21-15(12-22)10-14-4-9-18(27-3)11-19(14)24-21/h4-11H,13H2,1-3H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -5.63123  SlogP: 3.91188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116288  Sterimol/B1: 2.28177  Sterimol/B2: 3.60128  Sterimol/B3: 6.37535
  Sterimol/B4: 6.39526  Sterimol/L: 20.6073 
 
 Surface and Volume Properties
  Accessible surface: 682.282  Positive charged surface: 457.291  Negative charged surface: 219.324  Volume: 371.75
  Hydrophobic surface: 511.284  Hydrophilic surface: 170.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.