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OAKWOOD-ZINC04243670

MMsINC code: MMs02548891

Type: Tautomer
Formula: C9H8F2O2S
SMILES:   s1c(ccc1C)C(=O)\C=C(/O)\C(F)F
InChI:   InChI=1/C9H8F2O2S/c1-5-2-3-8(14-5)6(12)4-7(13)9(10)11/h2-4,9,13H,1H3/b7-4-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.7061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.223 g/mol  logS: -2.51786  SlogP: 3.36612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0172505  Sterimol/B1: 2.43018  Sterimol/B2: 2.6378  Sterimol/B3: 2.63953
  Sterimol/B4: 5.24485  Sterimol/L: 12.8493 
 
 Surface and Volume Properties
  Accessible surface: 395.687  Positive charged surface: 165.584  Negative charged surface: 230.103  Volume: 179.25
  Hydrophobic surface: 243.636  Hydrophilic surface: 152.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Parent related molecule:


MMs02548888
OAKWOOD-ZINC04243670