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KEYORGANICS-ZINC02555740

 MMsINC code: MMs02110636
Type: Neutral
Formula: C12H9FO3S
SMILES:   s1ccc(OCc2ccc(F)cc2)c1C(O)=O
InChI:   InChI=1/C12H9FO3S/c13-9-3-1-8(2-4-9)7-16-10-5-6-17-11(10)12(14)15/h1-6H,7H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.265 g/mol  logS: -3.27421  SlogP: 3.4308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104867  Sterimol/B1: 2.42036  Sterimol/B2: 3.92165  Sterimol/B3: 4.81922
  Sterimol/B4: 5.3351  Sterimol/L: 13.7261 
 
 Surface and Volume Properties
  Accessible surface: 445.186  Positive charged surface: 208.021  Negative charged surface: 237.165  Volume: 213.75
  Hydrophobic surface: 346.775  Hydrophilic surface: 98.411
 
 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


MMs02110637
KEYORGANICS-ZINC02555740