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ASINEX-ZINC00100856

 MMsINC code: MMs00074912
Type: Neutral
Formula: C10H10FNO3S
SMILES:   S(CC(=O)Nc1ccc(F)cc1)CC(O)=O
InChI:   InChI=1/C10H10FNO3S/c11-7-1-3-8(4-2-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=56.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.258 g/mol  logS: -2.86967  SlogP: 1.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165051  Sterimol/B1: 2.414  Sterimol/B2: 2.87477  Sterimol/B3: 3.06844
  Sterimol/B4: 4.70677  Sterimol/L: 16.2439 
 
 Surface and Volume Properties
  Accessible surface: 449.916  Positive charged surface: 251.872  Negative charged surface: 198.044  Volume: 203.875
  Hydrophobic surface: 275.201  Hydrophilic surface: 174.715
 
 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


MMs00074913
ASINEX-ZINC00100856