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ASINEX-ZINC00882846

 MMsINC code: MMs00206712
Type: Neutral
Formula: C20H20N4OS
SMILES:   S(CC(=O)Nc1ccccc1)c1n2c(nn1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C20H20N4OS/c1-20(2)12-14-8-6-7-11-16(14)18-22-23-19(24(18)20)26-13-17(25)21-15-9-4-3-5-10-15/h3-11H,12-13H2,1-2H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.473 g/mol  logS: -7.02091  SlogP: 4.27857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252223  Sterimol/B1: 2.05033  Sterimol/B2: 2.88692  Sterimol/B3: 4.75096
  Sterimol/B4: 6.33649  Sterimol/L: 20.283 
 
 Surface and Volume Properties
  Accessible surface: 617.922  Positive charged surface: 358.378  Negative charged surface: 259.544  Volume: 345.75
  Hydrophobic surface: 483.222  Hydrophilic surface: 134.7
 
 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.