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ASINEX-ZINC00854962

 MMsINC code: MMs00194614
Type: Neutral
Formula: C14H10BrNO6S
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)

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Potential Energy
Epot(MMFF94)=62.0924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.205 g/mol  logS: -4.07591  SlogP: 2.6463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304091  Sterimol/B1: 2.43987  Sterimol/B2: 4.10677  Sterimol/B3: 5.29008
  Sterimol/B4: 7.12467  Sterimol/L: 12.2159 
 
 Surface and Volume Properties
  Accessible surface: 516.478  Positive charged surface: 231.794  Negative charged surface: 284.684  Volume: 286.5
  Hydrophobic surface: 286.77  Hydrophilic surface: 229.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00194615
ASINEX-ZINC00854962