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ALFAAESAR-ZINC00152953

 MMsINC code: MMs00019901
Type: Neutral
Formula: C7H4F3S-
SMILES:   [S-]c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C7H5F3S/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H/p-1

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Potential Energy
Epot(MMFF94)=17.7234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.169 g/mol  logS: -3.59321  SlogP: 2.9227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420686  Sterimol/B1: 2.34104  Sterimol/B2: 2.46411  Sterimol/B3: 2.76424
  Sterimol/B4: 6.23357  Sterimol/L: 9.18372 
 
 Surface and Volume Properties
  Accessible surface: 320.14  Positive charged surface: 73.2205  Negative charged surface: 246.92  Volume: 136.625
  Hydrophobic surface: 145.966  Hydrophilic surface: 174.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  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


MMs00019902
ALFAAESAR-ZINC00152953