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APOLLO-ZINC02243195

 MMsINC code: MMs00051149
Type: Neutral
Formula: C7H5BrF3NO2S
SMILES:   Brc1cc(C(F)(F)F)c(S(=O)(=O)N)cc1
InChI:   InChI=1/C7H5BrF3NO2S/c8-4-1-2-6(15(12,13)14)5(3-4)7(9,10)11/h1-3H,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=15.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.086 g/mol  logS: -3.75843  SlogP: 2.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117777  Sterimol/B1: 2.86448  Sterimol/B2: 2.92356  Sterimol/B3: 3.40317
  Sterimol/B4: 5.85801  Sterimol/L: 11.439 
 
 Surface and Volume Properties
  Accessible surface: 379.653  Positive charged surface: 101.107  Negative charged surface: 278.547  Volume: 184.125
  Hydrophobic surface: 190.109  Hydrophilic surface: 189.544
 
 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


MMs00051150
APOLLO-ZINC02243195