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CHEMSTAR-ZINC02733677

 MMsINC code: MMs01081867
Type: Neutral
Formula: C13H11BrN2O3S
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccc(cc2)C(=O)N)cc1
InChI:   InChI=1/C13H11BrN2O3S/c14-10-3-7-12(8-4-10)20(18,19)16-11-5-1-9(2-6-11)13(15)17/h1-8,16H,(H2,15,17)

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Potential Energy
Epot(MMFF94)=41.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.212 g/mol  logS: -4.38923  SlogP: 2.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185981  Sterimol/B1: 2.46214  Sterimol/B2: 4.25992  Sterimol/B3: 5.64027
  Sterimol/B4: 6.41484  Sterimol/L: 12.961 
 
 Surface and Volume Properties
  Accessible surface: 505.089  Positive charged surface: 214.829  Negative charged surface: 290.26  Volume: 268.5
  Hydrophobic surface: 319.719  Hydrophilic surface: 185.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.