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NCID-ZINC04876974

 MMsINC code: MMs02411207
Type: Tautomer
Formula: C11H7F7O2S
SMILES:   s1c(ccc1/C(/O)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)C
InChI:   InChI=1/C11H7F7O2S/c1-5-2-3-7(21-5)6(19)4-8(20)9(12,13)10(14,15)11(16,17)18/h2-4,19H,1H3/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.227 g/mol  logS: -4.47942  SlogP: 5.61712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0400844  Sterimol/B1: 2.44322  Sterimol/B2: 3.20305  Sterimol/B3: 3.34204
  Sterimol/B4: 6.22792  Sterimol/L: 14.3081 
 
 Surface and Volume Properties
  Accessible surface: 467.72  Positive charged surface: 133.341  Negative charged surface: 334.379  Volume: 228
  Hydrophobic surface: 221.448  Hydrophilic surface: 246.272
 
 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:


MMs02411206
NCID-ZINC04876974