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ASINEX-ZINC01329224

 MMsINC code: MMs00236591
Type: Neutral
Formula: C20H15ClN4OS
SMILES:   Clc1ccccc1NC(=O)CSc1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H15ClN4OS/c21-14-7-1-2-8-15(14)23-18(26)12-27-20-13(6-5-11-22-20)19-24-16-9-3-4-10-17(16)25-19/h1-11H,12H2,(H,23,26)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.886 g/mol  logS: -7.29548  SlogP: 5.0091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106428  Sterimol/B1: 2.9322  Sterimol/B2: 3.04196  Sterimol/B3: 3.11719
  Sterimol/B4: 10.2438  Sterimol/L: 17.6799 
 
 Surface and Volume Properties
  Accessible surface: 647.465  Positive charged surface: 356.908  Negative charged surface: 290.557  Volume: 348.875
  Hydrophobic surface: 557.14  Hydrophilic surface: 90.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.