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APOLLO-ZINC00091001

 MMsINC code: MMs00042594
Type: Neutral
Formula: C8H4BrF3N2S
SMILES:   Brc1cc(cc2[nH]c(S)nc12)C(F)(F)F
InChI:   InChI=1/C8H4BrF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=43.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.098 g/mol  logS: -5.57124  SlogP: 3.9444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320714  Sterimol/B1: 2.39657  Sterimol/B2: 2.55262  Sterimol/B3: 2.65093
  Sterimol/B4: 6.79556  Sterimol/L: 12.1749 
 
 Surface and Volume Properties
  Accessible surface: 407.716  Positive charged surface: 107.768  Negative charged surface: 299.949  Volume: 189.375
  Hydrophobic surface: 190.971  Hydrophilic surface: 216.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.