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ASINEX-ZINC04970925

 MMsINC code: MMs00418725
Type: Neutral
Formula: C20H15FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)Nc1ccccc1F
InChI:   InChI=1/C20H15FN2OS/c21-15-8-4-5-9-16(15)22-20(24)18-12-19-17(10-11-25-19)23(18)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.417 g/mol  logS: -5.37713  SlogP: 5.4089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653246  Sterimol/B1: 2.31352  Sterimol/B2: 2.40428  Sterimol/B3: 4.54447
  Sterimol/B4: 9.12094  Sterimol/L: 15.6885 
 
 Surface and Volume Properties
  Accessible surface: 549.434  Positive charged surface: 261.433  Negative charged surface: 288.001  Volume: 320.125
  Hydrophobic surface: 508.047  Hydrophilic surface: 41.387
 
 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.