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PUBCHEM-ZINC05344654

 MMsINC code: MMs03245315
Type: Neutral
Formula: C13H9FO3S
SMILES:   s1c(ccc1CC(O)=O)C(=O)c1ccccc1F
InChI:   InChI=1/C13H9FO3S/c14-10-4-2-1-3-9(10)13(17)11-6-5-8(18-11)7-12(15)16/h1-6H,7H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.276 g/mol  logS: -3.74313  SlogP: 2.74527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952351  Sterimol/B1: 2.33648  Sterimol/B2: 3.64351  Sterimol/B3: 4.74944
  Sterimol/B4: 4.7894  Sterimol/L: 13.4223 
 
 Surface and Volume Properties
  Accessible surface: 459.435  Positive charged surface: 226.376  Negative charged surface: 233.058  Volume: 225.5
  Hydrophobic surface: 330.3  Hydrophilic surface: 129.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03245316
PUBCHEM-ZINC05344654