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ASINEX-ZINC00898945

 MMsINC code: MMs00211975
Type: Neutral
Formula: C19H14ClN3OS
SMILES:   Clc1ccccc1NC(=O)c1sc2nc3cc(ccc3cc2c1N)C
InChI:   InChI=1/C19H14ClN3OS/c1-10-6-7-11-9-12-16(21)17(25-19(12)23-15(11)8-10)18(24)22-14-5-3-2-4-13(14)20/h2-9H,21H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.86 g/mol  logS: -7.29035  SlogP: 5.24582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00752065  Sterimol/B1: 2.54639  Sterimol/B2: 3.10255  Sterimol/B3: 3.80446
  Sterimol/B4: 5.72144  Sterimol/L: 19.5841 
 
 Surface and Volume Properties
  Accessible surface: 587.88  Positive charged surface: 282.878  Negative charged surface: 294.649  Volume: 323.75
  Hydrophobic surface: 488.797  Hydrophilic surface: 99.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.