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ASINEX-ZINC01342557

 MMsINC code: MMs00240425
Type: Neutral
Formula: C20H20N2OS
SMILES:   S(CC(=O)c1ccccc1)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C20H20N2OS/c1-20(2,3)19-21-16-12-8-7-11-15(16)18(22-19)24-13-17(23)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -6.16393  SlogP: 4.9023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340516  Sterimol/B1: 2.37484  Sterimol/B2: 2.56011  Sterimol/B3: 4.87439
  Sterimol/B4: 9.13101  Sterimol/L: 16.5761 
 
 Surface and Volume Properties
  Accessible surface: 599.659  Positive charged surface: 334.915  Negative charged surface: 259.209  Volume: 335.625
  Hydrophobic surface: 471.342  Hydrophilic surface: 128.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.