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ASINEX-ZINC04341644

 MMsINC code: MMs00326256
Type: Neutral
Formula: C20H16ClN5OS
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SCC(=O)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C20H16ClN5OS/c1-13-2-6-15(7-3-13)25-18(27)11-28-20-17-10-24-26(19(17)22-12-23-20)16-8-4-14(21)5-9-16/h2-10,12H,11H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.901 g/mol  logS: -7.59013  SlogP: 4.50812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0074733  Sterimol/B1: 2.69965  Sterimol/B2: 2.78293  Sterimol/B3: 3.24373
  Sterimol/B4: 5.37417  Sterimol/L: 23.7356 
 
 Surface and Volume Properties
  Accessible surface: 682.394  Positive charged surface: 381.208  Negative charged surface: 295.825  Volume: 364
  Hydrophobic surface: 547.415  Hydrophilic surface: 134.979
 
 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.