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IBS-ZINC02349392

 MMsINC code: MMs01839862
Type: Neutral
Formula: C17H11BrF3N3OS
SMILES:   Brc1ccc(cc1)C(=O)c1sc(nc1N)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H11BrF3N3OS/c18-11-6-4-9(5-7-11)13(25)14-15(22)24-16(26-14)23-12-3-1-2-10(8-12)17(19,20)21/h1-8H,22H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=84.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.259 g/mol  logS: -6.88138  SlogP: 5.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185685  Sterimol/B1: 2.12391  Sterimol/B2: 3.47517  Sterimol/B3: 3.92746
  Sterimol/B4: 6.50665  Sterimol/L: 18.7696 
 
 Surface and Volume Properties
  Accessible surface: 604.467  Positive charged surface: 227.809  Negative charged surface: 376.658  Volume: 324.75
  Hydrophobic surface: 375.122  Hydrophilic surface: 229.345
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.