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ALFAAESAR-ZINC00138322

 MMsINC code: MMs00019802
Type: Neutral
Formula: C7H6F3NO2S
SMILES:   S(=O)(=O)(N)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C7H6F3NO2S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-4H,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=13.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.19 g/mol  logS: -2.66804  SlogP: 1.6643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101523  Sterimol/B1: 2.54275  Sterimol/B2: 2.92117  Sterimol/B3: 3.13084
  Sterimol/B4: 5.61797  Sterimol/L: 10.7016 
 
 Surface and Volume Properties
  Accessible surface: 359.264  Positive charged surface: 120.205  Negative charged surface: 239.059  Volume: 159.875
  Hydrophobic surface: 125.317  Hydrophilic surface: 233.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00019803
ALFAAESAR-ZINC00138322