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PUBCHEM-ZINC02020648

 MMsINC code: MMs02855942
Type: Neutral
Formula: C5H9FO2S
SMILES:   S(C(=O)C(O)CCF)C
InChI:   InChI=1/C5H9FO2S/c1-9-5(8)4(7)2-3-6/h4,7H,2-3H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.189 g/mol  logS: -1.29265  SlogP: 0.5965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0852552  Sterimol/B1: 2.69246  Sterimol/B2: 2.84257  Sterimol/B3: 3.09065
  Sterimol/B4: 4.06136  Sterimol/L: 10.6049 
 
 Surface and Volume Properties
  Accessible surface: 319.938  Positive charged surface: 180.343  Negative charged surface: 139.595  Volume: 131
  Hydrophobic surface: 177.111  Hydrophilic surface: 142.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.