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ASINEX-ZINC00797004

 MMsINC code: MMs00168147
Type: Neutral
Formula: C19H15FN4O3S
SMILES:   S(CC(=O)Nc1ccccc1F)c1nnc(n1Cc1occc1)-c1occc1
InChI:   InChI=1/C19H15FN4O3S/c20-14-6-1-2-7-15(14)21-17(25)12-28-19-23-22-18(16-8-4-10-27-16)24(19)11-13-5-3-9-26-13/h1-10H,11-12H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.418 g/mol  logS: -7.56452  SlogP: 4.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378631  Sterimol/B1: 2.37252  Sterimol/B2: 4.87821  Sterimol/B3: 5.25725
  Sterimol/B4: 5.76977  Sterimol/L: 19.457 
 
 Surface and Volume Properties
  Accessible surface: 635.784  Positive charged surface: 321.23  Negative charged surface: 314.554  Volume: 345.875
  Hydrophobic surface: 515.932  Hydrophilic surface: 119.852
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.