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NCID-ZINC01560921

 MMsINC code: MMs02223192
Type: Neutral
Formula: C9H5F3O2S
SMILES:   S(=O)(=O)(C#Cc1ccccc1)C(F)(F)F
InChI:   InChI=1/C9H5F3O2S/c10-9(11,12)15(13,14)7-6-8-4-2-1-3-5-8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.197 g/mol  logS: -3.59276  SlogP: 2.35011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513227  Sterimol/B1: 3.21686  Sterimol/B2: 3.58418  Sterimol/B3: 3.83873
  Sterimol/B4: 3.90482  Sterimol/L: 13.2288 
 
 Surface and Volume Properties
  Accessible surface: 407.253  Positive charged surface: 115.96  Negative charged surface: 291.293  Volume: 174.875
  Hydrophobic surface: 225.915  Hydrophilic surface: 181.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.