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CHEMBRIDGE-ZINC00466568

 MMsINC code: MMs00624956
Type: Neutral
Formula: C16H12FN3O2S
SMILES:   S(CC(=O)Nc1ccccc1F)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H12FN3O2S/c17-12-8-4-5-9-13(12)18-14(21)10-23-16-20-19-15(22-16)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.355 g/mol  logS: -7.26646  SlogP: 3.6065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00630401  Sterimol/B1: 2.51337  Sterimol/B2: 2.75383  Sterimol/B3: 3.65965
  Sterimol/B4: 4.17158  Sterimol/L: 20.4681 
 
 Surface and Volume Properties
  Accessible surface: 577.264  Positive charged surface: 286.332  Negative charged surface: 290.933  Volume: 288.625
  Hydrophobic surface: 424.203  Hydrophilic surface: 153.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.