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ASINEX-ZINC04161605

 MMsINC code: MMs00312826
Type: Neutral
Formula: C21H19N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)C)c1ccc(cc1)CC
InChI:   InChI=1/C21H19N3S/c1-3-15-7-9-16(10-8-15)21-22-18-11-6-14(2)13-17(18)20(23-24-21)19-5-4-12-25-19/h4-13H,3H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -7.14771  SlogP: 5.05279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051115  Sterimol/B1: 2.45289  Sterimol/B2: 4.75865  Sterimol/B3: 6.0405
  Sterimol/B4: 6.24599  Sterimol/L: 16.894 
 
 Surface and Volume Properties
  Accessible surface: 612.218  Positive charged surface: 346.423  Negative charged surface: 265.795  Volume: 342.5
  Hydrophobic surface: 544.067  Hydrophilic surface: 68.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.