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PUBCHEM-ZINC05933963

 MMsINC code: MMs03451821
Type: Neutral
Formula: C13H9BrN2O2S
SMILES:   Brc1ccccc1S(=O)(=O)c1cccc(N)c1C#N
InChI:   InChI=1/C13H9BrN2O2S/c14-10-4-1-2-6-13(10)19(17,18)12-7-3-5-11(16)9(12)8-15/h1-7H,16H2

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Potential Energy
Epot(MMFF94)=63.1067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.197 g/mol  logS: -4.51163  SlogP: 2.73578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184628  Sterimol/B1: 3.68128  Sterimol/B2: 3.80391  Sterimol/B3: 4.5043
  Sterimol/B4: 5.78344  Sterimol/L: 11.9803 
 
 Surface and Volume Properties
  Accessible surface: 448.63  Positive charged surface: 193.771  Negative charged surface: 254.859  Volume: 252.875
  Hydrophobic surface: 301.199  Hydrophilic surface: 147.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.