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ASINEX-ZINC00898118

 MMsINC code: MMs00211796
Type: Neutral
Formula: C13H13BrN2O4S2
SMILES:   Brc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N)cc2)cc1
InChI:   InChI=1/C13H13BrN2O4S2/c14-11-3-7-13(8-4-11)22(19,20)16-9-10-1-5-12(6-2-10)21(15,17)18/h1-8,16H,9H2,(H2,15,17,18)

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Potential Energy
Epot(MMFF94)=-1.02681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.293 g/mol  logS: -4.30776  SlogP: 1.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780314  Sterimol/B1: 3.41331  Sterimol/B2: 4.03158  Sterimol/B3: 4.26717
  Sterimol/B4: 5.42984  Sterimol/L: 17.2336 
 
 Surface and Volume Properties
  Accessible surface: 571.547  Positive charged surface: 228.752  Negative charged surface: 342.795  Volume: 297.25
  Hydrophobic surface: 354.404  Hydrophilic surface: 217.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00211797
ASINEX-ZINC00898118