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ASINEX-ZINC01221537

 MMsINC code: MMs00231755
Type: Neutral
Formula: C20H16ClN5OS
SMILES:   Clc1cc(NC(=O)CSc2ncnc3n(ncc23)-c2ccccc2)ccc1C
InChI:   InChI=1/C20H16ClN5OS/c1-13-7-8-14(9-17(13)21)25-18(27)11-28-20-16-10-24-26(19(16)22-12-23-20)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.901 g/mol  logS: -7.27668  SlogP: 4.50812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00767021  Sterimol/B1: 2.797  Sterimol/B2: 2.83627  Sterimol/B3: 3.19068
  Sterimol/B4: 5.41069  Sterimol/L: 22.5339 
 
 Surface and Volume Properties
  Accessible surface: 674.942  Positive charged surface: 380.646  Negative charged surface: 288.935  Volume: 364.75
  Hydrophobic surface: 539.964  Hydrophilic surface: 134.978
 
 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.