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NCID-ZINC01631138

 MMsINC code: MMs02276190
Type: Neutral
Formula: C9H11FO3S
SMILES:   S(OCCF)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H11FO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.248 g/mol  logS: -2.57774  SlogP: 1.66982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133602  Sterimol/B1: 2.6871  Sterimol/B2: 3.33881  Sterimol/B3: 4.23269
  Sterimol/B4: 5.49956  Sterimol/L: 12.3072 
 
 Surface and Volume Properties
  Accessible surface: 401.589  Positive charged surface: 209.869  Negative charged surface: 191.72  Volume: 184
  Hydrophobic surface: 293.652  Hydrophilic surface: 107.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.