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CHEMBRIDGE-ZINC01076478

 MMsINC code: MMs00659046
Type: Neutral
Formula: C18H14ClN5OS
SMILES:   Clc1ccc(-n2cnnc2)cc1C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C18H14ClN5OS/c19-15-6-5-11(24-9-21-22-10-24)7-13(15)17(25)23-18-14(8-20)12-3-1-2-4-16(12)26-18/h5-7,9-10H,1-4H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.863 g/mol  logS: -5.81028  SlogP: 3.98492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00970809  Sterimol/B1: 2.93949  Sterimol/B2: 2.97027  Sterimol/B3: 4.83337
  Sterimol/B4: 6.44614  Sterimol/L: 17.2277 
 
 Surface and Volume Properties
  Accessible surface: 590.885  Positive charged surface: 319.725  Negative charged surface: 271.16  Volume: 335.875
  Hydrophobic surface: 453.317  Hydrophilic surface: 137.568
 
 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.