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ASINEX-ZINC00854962

 MMsINC code: MMs00194615
Type: Ionized
Formula: C14H8BrNO6S-2
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1C(=O)[O-]
InChI:   InChI=1/C14H10BrNO6S/c15-11-6-5-8(7-10(11)14(19)20)23(21,22)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,(H,17,18)(H,19,20)/p-2

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Potential Energy
Epot(MMFF94)=28.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.189 g/mol  logS: -4.59681  SlogP: -0.0231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358524  Sterimol/B1: 2.67171  Sterimol/B2: 4.44525  Sterimol/B3: 5.74498
  Sterimol/B4: 6.79293  Sterimol/L: 12.5018 
 
 Surface and Volume Properties
  Accessible surface: 508.592  Positive charged surface: 151.38  Negative charged surface: 357.212  Volume: 285.125
  Hydrophobic surface: 287.539  Hydrophilic surface: 221.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00194614
ASINEX-ZINC00854962