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ASINEX-ZINC04881299

 MMsINC code: MMs00392884
Type: Neutral
Formula: C20H20N4O2S
SMILES:   S(=O)(=O)(NCCNc1nc2c(cc1C#N)cc(cc2)C)c1ccc(cc1)C
InChI:   InChI=1/C20H20N4O2S/c1-14-3-6-18(7-4-14)27(25,26)23-10-9-22-20-17(13-21)12-16-11-15(2)5-8-19(16)24-20/h3-8,11-12,23H,9-10H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -5.01223  SlogP: 3.11372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467083  Sterimol/B1: 2.54157  Sterimol/B2: 4.38548  Sterimol/B3: 6.18986
  Sterimol/B4: 6.76599  Sterimol/L: 20.1765 
 
 Surface and Volume Properties
  Accessible surface: 667.797  Positive charged surface: 371.905  Negative charged surface: 290.707  Volume: 356.375
  Hydrophobic surface: 483.227  Hydrophilic surface: 184.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.