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ASINEX-ZINC00783361

 MMsINC code: MMs00162322
Type: Neutral
Formula: C20H14ClN3OS2
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)ncnc2SCC(=O)Nc1ccccc1
InChI:   InChI=1/C20H14ClN3OS2/c21-14-8-6-13(7-9-14)16-10-26-19-18(16)20(23-12-22-19)27-11-17(25)24-15-4-2-1-3-5-15/h1-10,12H,11H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.937 g/mol  logS: -9.04243  SlogP: 5.7425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367579  Sterimol/B1: 3.05769  Sterimol/B2: 3.24594  Sterimol/B3: 6.22516
  Sterimol/B4: 7.26627  Sterimol/L: 17.2033 
 
 Surface and Volume Properties
  Accessible surface: 624.17  Positive charged surface: 314.655  Negative charged surface: 305.469  Volume: 356.25
  Hydrophobic surface: 511.736  Hydrophilic surface: 112.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.