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CHEMDIV-ZINC03032092

 MMsINC code: MMs00905733
Type: Neutral
Formula: C11H12FNO3S
SMILES:   S(CCC(=O)Nc1ccc(F)cc1)CC(O)=O
InChI:   InChI=1/C11H12FNO3S/c12-8-1-3-9(4-2-8)13-10(14)5-6-17-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=43.3782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.285 g/mol  logS: -2.75159  SlogP: 1.9721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167547  Sterimol/B1: 2.47131  Sterimol/B2: 3.15953  Sterimol/B3: 3.17762
  Sterimol/B4: 4.63601  Sterimol/L: 17.4059 
 
 Surface and Volume Properties
  Accessible surface: 477.867  Positive charged surface: 275.512  Negative charged surface: 202.355  Volume: 222.875
  Hydrophobic surface: 306.512  Hydrophilic surface: 171.355
 
 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


MMs00905734
CHEMDIV-ZINC03032092