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ASINEX-ZINC01324262

 MMsINC code: MMs00234542
Type: Neutral
Formula: C20H14F2N2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)Nc1ccccc1F
InChI:   InChI=1/C20H14F2N2OS/c21-14-7-5-13(6-8-14)12-24-17-9-10-26-19(17)11-18(24)20(25)23-16-4-2-1-3-15(16)22/h1-11H,12H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.407 g/mol  logS: -5.67211  SlogP: 5.548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560765  Sterimol/B1: 3.28419  Sterimol/B2: 3.64822  Sterimol/B3: 4.5391
  Sterimol/B4: 7.71527  Sterimol/L: 15.0254 
 
 Surface and Volume Properties
  Accessible surface: 581.045  Positive charged surface: 257.156  Negative charged surface: 323.889  Volume: 323
  Hydrophobic surface: 541.829  Hydrophilic surface: 39.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.