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NCID-ZINC04876946

 MMsINC code: MMs02411155
Type: Tautomer
Formula: C12H9F7O2S
SMILES:   s1c(C)c(cc1C)C(=O)\C=C(\O)/C(F)(F)C(F)(F)C(F)(F)F
InChI:   InChI=1/C12H9F7O2S/c1-5-3-7(6(2)22-5)8(20)4-9(21)10(13,14)11(15,16)12(17,18)19/h3-4,21H,1-2H3/b9-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.254 g/mol  logS: -4.63989  SlogP: 6.08214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0300565  Sterimol/B1: 2.68167  Sterimol/B2: 2.69867  Sterimol/B3: 3.0638
  Sterimol/B4: 6.37889  Sterimol/L: 15.1862 
 
 Surface and Volume Properties
  Accessible surface: 482.868  Positive charged surface: 148.334  Negative charged surface: 334.534  Volume: 244.25
  Hydrophobic surface: 266.27  Hydrophilic surface: 216.598
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02411151
NCID-ZINC04876946