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NCID-ZINC04243636

 MMsINC code: MMs02383355
Type: Tautomer
Formula: C9H7F3O2S
SMILES:   s1c(ccc1/C(/O)=C\C(=O)C(F)(F)F)C
InChI:   InChI=1/C9H7F3O2S/c1-5-2-3-7(15-5)6(13)4-8(14)9(10,11)12/h2-4,13H,1H3/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.213 g/mol  logS: -3.07274  SlogP: 3.50672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.08461  Sterimol/B1: 2.86347  Sterimol/B2: 3.28851  Sterimol/B3: 3.32706
  Sterimol/B4: 5.61393  Sterimol/L: 11.7158 
 
 Surface and Volume Properties
  Accessible surface: 394.344  Positive charged surface: 155.449  Negative charged surface: 238.895  Volume: 179.375
  Hydrophobic surface: 221.106  Hydrophilic surface: 173.238
 
 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:


MMs02383351
NCID-ZINC04243636