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ASINEX-ZINC04511792

 MMsINC code: MMs00346342
Type: Neutral
Formula: C13H7FN4OS
SMILES:   S1c2n(N=C1c1cc(F)ccc1)c(nn2)-c1occc1
InChI:   InChI=1/C13H7FN4OS/c14-9-4-1-3-8(7-9)12-17-18-11(10-5-2-6-19-10)15-16-13(18)20-12/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.29 g/mol  logS: -5.96365  SlogP: 2.9928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0018474  Sterimol/B1: 2.28088  Sterimol/B2: 2.33808  Sterimol/B3: 4.82631
  Sterimol/B4: 4.9416  Sterimol/L: 14.8158 
 
 Surface and Volume Properties
  Accessible surface: 478.472  Positive charged surface: 196.58  Negative charged surface: 281.892  Volume: 237.125
  Hydrophobic surface: 394.108  Hydrophilic surface: 84.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.