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ASINEX-ZINC01342480

 MMsINC code: MMs00240388
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)Nc1ccccc1C)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C21H23N3OS/c1-14-9-5-7-11-16(14)22-18(25)13-26-19-15-10-6-8-12-17(15)23-20(24-19)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.22158  SlogP: 4.96652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033637  Sterimol/B1: 2.58594  Sterimol/B2: 3.43079  Sterimol/B3: 4.6479
  Sterimol/B4: 8.55537  Sterimol/L: 17.623 
 
 Surface and Volume Properties
  Accessible surface: 649.148  Positive charged surface: 388.38  Negative charged surface: 255.622  Volume: 359.75
  Hydrophobic surface: 521.365  Hydrophilic surface: 127.783
 
 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.