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NCID-ZINC04876962

 MMsINC code: MMs02411184
Type: Tautomer
Formula: C10H9F3O2S
SMILES:   s1c(ccc1/C(/O)=C(\C(=O)C(F)(F)F)/C)C
InChI:   InChI=1/C10H9F3O2S/c1-5-3-4-7(16-5)8(14)6(2)9(15)10(11,12)13/h3-4,14H,1-2H3/b8-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.24 g/mol  logS: -3.08969  SlogP: 3.89682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566936  Sterimol/B1: 2.53942  Sterimol/B2: 2.66754  Sterimol/B3: 3.12266
  Sterimol/B4: 5.16957  Sterimol/L: 13.2291 
 
 Surface and Volume Properties
  Accessible surface: 408.669  Positive charged surface: 173.646  Negative charged surface: 235.023  Volume: 198
  Hydrophobic surface: 238.841  Hydrophilic surface: 169.828
 
 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:


MMs02411181
NCID-ZINC04876962