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APOLLO-ZINC02243195

 MMsINC code: MMs00051150
Type: Ionized
Formula: C7H4BrF3NO2S-
SMILES:   Brc1cc(C(F)(F)F)c(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C7H4BrF3NO2S/c8-4-1-2-6(15(12,13)14)5(3-4)7(9,10)11/h1-3H,(H-,12,13,14)/q-1

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Potential Energy
Epot(MMFF94)=18.9897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.078 g/mol  logS: -3.78282  SlogP: 2.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739897  Sterimol/B1: 2.48186  Sterimol/B2: 2.77827  Sterimol/B3: 3.15142
  Sterimol/B4: 6.37004  Sterimol/L: 11.2914 
 
 Surface and Volume Properties
  Accessible surface: 380.475  Positive charged surface: 71.4605  Negative charged surface: 309.015  Volume: 182.375
  Hydrophobic surface: 206.841  Hydrophilic surface: 173.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs00051149
APOLLO-ZINC02243195