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ASINEX-ZINC01354672

 MMsINC code: MMs00243854
Type: Neutral
Formula: C17H19N3O2S
SMILES:   S(CC(=O)NC(C)(C)C)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C17H19N3O2S/c1-17(2,3)20-15(21)10-23-16-12(9-18)7-11-5-6-13(22-4)8-14(11)19-16/h5-8H,10H2,1-4H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.86159  SlogP: 3.12188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264192  Sterimol/B1: 2.37517  Sterimol/B2: 4.87407  Sterimol/B3: 5.49826
  Sterimol/B4: 7.19133  Sterimol/L: 16.4459 
 
 Surface and Volume Properties
  Accessible surface: 595.063  Positive charged surface: 376.063  Negative charged surface: 213.162  Volume: 316.625
  Hydrophobic surface: 385.716  Hydrophilic surface: 209.347
 
 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.