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PUBCHEM-ZINC00006696

 MMsINC code: MMs02626251
Type: Neutral
Formula: C11H8FNO2S
SMILES:   S=C(Cc1c2cc(F)ccc2[nH]c1)C(O)=O
InChI:   InChI=1/C11H8FNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-2,4-5,13H,3H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.254 g/mol  logS: -3.58526  SlogP: 2.30397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776887  Sterimol/B1: 3.28872  Sterimol/B2: 3.65203  Sterimol/B3: 3.89794
  Sterimol/B4: 5.55203  Sterimol/L: 12.5922 
 
 Surface and Volume Properties
  Accessible surface: 411.889  Positive charged surface: 202.723  Negative charged surface: 206.398  Volume: 201.625
  Hydrophobic surface: 220.212  Hydrophilic surface: 191.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02626252
PUBCHEM-ZINC00006696