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PUBCHEM-ZINC06258052

 MMsINC code: MMs03643735
Type: Neutral
Formula: C20H14FN3O3S
SMILES:   S(=O)(=O)(Nc1ccc(F)cc1)c1ccc(NC2=C3C(=NC2=O)C=CC=C3)cc1
InChI:   InChI=1/C20H14FN3O3S/c21-13-5-7-15(8-6-13)24-28(26,27)16-11-9-14(10-12-16)22-19-17-3-1-2-4-18(17)23-20(19)25/h1-12,24H,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.414 g/mol  logS: -5.84187  SlogP: 3.3997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098456  Sterimol/B1: 2.99936  Sterimol/B2: 3.80266  Sterimol/B3: 4.41232
  Sterimol/B4: 7.4259  Sterimol/L: 15.7139 
 
 Surface and Volume Properties
  Accessible surface: 607.526  Positive charged surface: 292.846  Negative charged surface: 314.68  Volume: 337
  Hydrophobic surface: 439.551  Hydrophilic surface: 167.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.