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ASINEX-ZINC01223608

 MMsINC code: MMs00232392
Type: Neutral
Formula: C22H19N3O2S
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C22H19N3O2S/c1-27-18-9-8-16-11-17(13-23)22(24-19(16)12-18)28-14-21(26)25-10-4-6-15-5-2-3-7-20(15)25/h2-3,5,7-9,11-12H,4,6,10,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -5.98347  SlogP: 4.18655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01211  Sterimol/B1: 2.54893  Sterimol/B2: 2.5649  Sterimol/B3: 3.42735
  Sterimol/B4: 10.5025  Sterimol/L: 18.3901 
 
 Surface and Volume Properties
  Accessible surface: 657.224  Positive charged surface: 404.765  Negative charged surface: 247.051  Volume: 365.75
  Hydrophobic surface: 506.241  Hydrophilic surface: 150.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.