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ASINEX-ZINC01346469

 MMsINC code: MMs00241889
Type: Neutral
Formula: C19H12ClFN4OS
SMILES:   Clc1ccccc1-n1ncc2c1ncnc2SCC(=O)c1ccc(F)cc1
InChI:   InChI=1/C19H12ClFN4OS/c20-15-3-1-2-4-16(15)25-18-14(9-24-25)19(23-11-22-18)27-10-17(26)12-5-7-13(21)8-6-12/h1-9,11H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.849 g/mol  logS: -7.51401  SlogP: 4.583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.001478  Sterimol/B1: 2.37359  Sterimol/B2: 2.37649  Sterimol/B3: 2.55545
  Sterimol/B4: 6.51361  Sterimol/L: 20.2454 
 
 Surface and Volume Properties
  Accessible surface: 622.057  Positive charged surface: 313.624  Negative charged surface: 303.42  Volume: 340.25
  Hydrophobic surface: 507.921  Hydrophilic surface: 114.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.