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ASINEX-ZINC03093192

 MMsINC code: MMs00285725
Type: Neutral
Formula: C12H11BrN2OS
SMILES:   Brc1ccc(Nc2sc(C(=O)C)c(n2)C)cc1
InChI:   InChI=1/C12H11BrN2OS/c1-7-11(8(2)16)17-12(14-7)15-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=49.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.203 g/mol  logS: -4.34554  SlogP: 4.16022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277557  Sterimol/B1: 2.10358  Sterimol/B2: 2.55749  Sterimol/B3: 3.21292
  Sterimol/B4: 6.17689  Sterimol/L: 15.6019 
 
 Surface and Volume Properties
  Accessible surface: 479.936  Positive charged surface: 218.332  Negative charged surface: 261.604  Volume: 244.875
  Hydrophobic surface: 416.28  Hydrophilic surface: 63.656
 
 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: no related molecules available.