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IFLAB-ZINC04166732

 MMsINC code: MMs02024350
Type: Neutral
Formula: C19H14FN5O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1ncnc2n(nnc12)-c1ccc(F)cc1
InChI:   InChI=1/C19H14FN5O2S/c1-27-15-8-2-12(3-9-15)16(26)10-28-19-17-18(21-11-22-19)25(24-23-17)14-6-4-13(20)5-7-14/h2-9,11H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.418 g/mol  logS: -6.31916  SlogP: 3.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00739848  Sterimol/B1: 2.07033  Sterimol/B2: 2.488  Sterimol/B3: 2.95116
  Sterimol/B4: 6.79082  Sterimol/L: 21.571 
 
 Surface and Volume Properties
  Accessible surface: 649.142  Positive charged surface: 356.23  Negative charged surface: 292.912  Volume: 340.625
  Hydrophobic surface: 470.805  Hydrophilic surface: 178.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.