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ASINEX-ZINC01342665

 MMsINC code: MMs00240456
Type: Neutral
Formula: C20H19N3OS
SMILES:   S(CC(=O)NC1CC1)c1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C20H19N3OS/c24-19(21-15-10-11-15)13-25-20-16-8-4-5-9-17(16)22-18(23-20)12-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -5.82678  SlogP: 3.59127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630272  Sterimol/B1: 2.22731  Sterimol/B2: 2.2525  Sterimol/B3: 5.21773
  Sterimol/B4: 11.1957  Sterimol/L: 15.8242 
 
 Surface and Volume Properties
  Accessible surface: 639.205  Positive charged surface: 377.502  Negative charged surface: 256.168  Volume: 341.875
  Hydrophobic surface: 494.309  Hydrophilic surface: 144.896
 
 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.