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ASINEX-ZINC01342774

 MMsINC code: MMs00240531
Type: Neutral
Formula: C20H20ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2nc(nc3c2cccc3)CCC)c(OC)cc1
InChI:   InChI=1/C20H20ClN3O2S/c1-3-6-18-22-15-8-5-4-7-14(15)20(24-18)27-12-19(25)23-16-11-13(21)9-10-17(16)26-2/h4-5,7-11H,3,6,12H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.918 g/mol  logS: -6.95746  SlogP: 4.97507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235797  Sterimol/B1: 2.08609  Sterimol/B2: 3.00483  Sterimol/B3: 3.23498
  Sterimol/B4: 10.9115  Sterimol/L: 17.6354 
 
 Surface and Volume Properties
  Accessible surface: 688.271  Positive charged surface: 409.193  Negative charged surface: 273.768  Volume: 366.75
  Hydrophobic surface: 563.483  Hydrophilic surface: 124.788
 
 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.