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PUBCHEM-ZINC06193164

 MMsINC code: MMs03593270
Type: Neutral
Formula: C13H9F6N3S
SMILES:   S(\C(\N=C(/N)\C(F)(F)F)=C(\C#N)/C(F)(F)F)Cc1ccccc1
InChI:   InChI=1/C13H9F6N3S/c14-12(15,16)9(6-20)10(22-11(21)13(17,18)19)23-7-8-4-2-1-3-5-8/h1-5H,7H2,(H2,21,22)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.29 g/mol  logS: -5.90392  SlogP: 5.24298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112233  Sterimol/B1: 3.45401  Sterimol/B2: 3.82778  Sterimol/B3: 5.11596
  Sterimol/B4: 5.90324  Sterimol/L: 13.8333 
 
 Surface and Volume Properties
  Accessible surface: 520.433  Positive charged surface: 180.661  Negative charged surface: 339.771  Volume: 264.875
  Hydrophobic surface: 211.441  Hydrophilic surface: 308.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.