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PUBCHEM-ZINC00829733

 MMsINC code: MMs02739049
Type: Neutral
Formula: C19H16FN3O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccc(F)cc1)c1ccccc1
InChI:   InChI=1/C19H16FN3O3S/c20-15-8-10-17(11-9-15)23(27(25,26)18-6-2-1-3-7-18)14-19(24)22-16-5-4-12-21-13-16/h1-13H,14H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.419 g/mol  logS: -4.15557  SlogP: 3.0547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834059  Sterimol/B1: 3.28299  Sterimol/B2: 3.73047  Sterimol/B3: 4.35492
  Sterimol/B4: 9.29068  Sterimol/L: 16.7881 
 
 Surface and Volume Properties
  Accessible surface: 608.091  Positive charged surface: 345.596  Negative charged surface: 262.495  Volume: 337.75
  Hydrophobic surface: 513.285  Hydrophilic surface: 94.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.