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CHEMBLOCK-ZINC01070375

 MMsINC code: MMs00513341
Type: Neutral
Formula: C17H15FN4O2S
SMILES:   S(CC(=O)Nc1cc(F)ccc1)c1nnc(n1CC=C)-c1occc1
InChI:   InChI=1/C17H15FN4O2S/c1-2-8-22-16(14-7-4-9-24-14)20-21-17(22)25-11-15(23)19-13-6-3-5-12(18)10-13/h2-7,9-10H,1,8,11H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -6.54128  SlogP: 3.8604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130829  Sterimol/B1: 2.18031  Sterimol/B2: 2.40906  Sterimol/B3: 3.3023
  Sterimol/B4: 8.02484  Sterimol/L: 19.6093 
 
 Surface and Volume Properties
  Accessible surface: 616.962  Positive charged surface: 319.311  Negative charged surface: 297.651  Volume: 319.5
  Hydrophobic surface: 454.732  Hydrophilic surface: 162.23
 
 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.