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PUBCHEM-ZINC06599403

 MMsINC code: MMs03814801
Type: Neutral
Formula: C9H6F3NO2S
SMILES:   s1c2c(C3N(C3C2O)C(=O)C(F)(F)F)cc1
InChI:   InChI=1/C9H6F3NO2S/c10-9(11,12)8(15)13-4-3-1-2-16-7(3)6(14)5(4)13/h1-2,4-6,14H/t4-,5-,6-,13?/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.212 g/mol  logS: -2.38338  SlogP: 2.2202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217286  Sterimol/B1: 2.39054  Sterimol/B2: 3.358  Sterimol/B3: 3.44341
  Sterimol/B4: 5.90723  Sterimol/L: 10.9236 
 
 Surface and Volume Properties
  Accessible surface: 395.041  Positive charged surface: 153.635  Negative charged surface: 241.406  Volume: 183.25
  Hydrophobic surface: 210.712  Hydrophilic surface: 184.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.