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ASINEX-ZINC01343001

 MMsINC code: MMs00240726
Type: Neutral
Formula: C21H20N4O2S
SMILES:   S(CC(=O)N1CC(=O)Nc2c1cccc2)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C21H20N4O2S/c1-13(2)20-23-15-8-4-3-7-14(15)21(24-20)28-12-19(27)25-11-18(26)22-16-9-5-6-10-17(16)25/h3-10,13H,11-12H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -6.10428  SlogP: 3.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365211  Sterimol/B1: 2.32933  Sterimol/B2: 2.78456  Sterimol/B3: 4.90223
  Sterimol/B4: 9.08771  Sterimol/L: 17.7533 
 
 Surface and Volume Properties
  Accessible surface: 644.69  Positive charged surface: 368.591  Negative charged surface: 270.403  Volume: 362.5
  Hydrophobic surface: 445.532  Hydrophilic surface: 199.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.