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ENAMINE-ZINC04218882

 MMsINC code: MMs01535944
Type: Neutral
Formula: C9H9FO4S
SMILES:   S(=O)(=O)(CCC(O)=O)c1ccccc1F
InChI:   InChI=1/C9H9FO4S/c10-7-3-1-2-4-8(7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=6.97637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.231 g/mol  logS: -1.69831  SlogP: 1.0741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819344  Sterimol/B1: 2.67297  Sterimol/B2: 3.39306  Sterimol/B3: 4.54977
  Sterimol/B4: 4.61703  Sterimol/L: 13.3214 
 
 Surface and Volume Properties
  Accessible surface: 402.507  Positive charged surface: 190.586  Negative charged surface: 211.922  Volume: 185.25
  Hydrophobic surface: 245.616  Hydrophilic surface: 156.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01535945
ENAMINE-ZINC04218882