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ASINEX-ZINC00051351

 MMsINC code: MMs00065188
Type: Neutral
Formula: C13H9FN2O2S
SMILES:   S(=O)(=O)(Nc1ccccc1C#N)c1ccc(F)cc1
InChI:   InChI=1/C13H9FN2O2S/c14-11-5-7-12(8-6-11)19(17,18)16-13-4-2-1-3-10(13)9-15/h1-8,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.291 g/mol  logS: -3.69263  SlogP: 2.49818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29642  Sterimol/B1: 3.02129  Sterimol/B2: 3.67411  Sterimol/B3: 5.11236
  Sterimol/B4: 6.2233  Sterimol/L: 10.9344 
 
 Surface and Volume Properties
  Accessible surface: 449.861  Positive charged surface: 195.847  Negative charged surface: 254.013  Volume: 233
  Hydrophobic surface: 306.947  Hydrophilic surface: 142.914
 
 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.