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NCID-ZINC06041497

 MMsINC code: MMs02519703
Type: Neutral
Formula: C13H9BrF3INO4S2+
SMILES:   [I+](c1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1)c1ccc(Br)cc1
InChI:   InChI=1/C13H9BrF3INO4S2/c14-9-1-3-10(4-2-9)18-11-5-7-12(8-6-11)24(20,21)19-25(22,23)13(15,16)17/h1-8,19H/q+1

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Potential Energy
Epot(MMFF94)=54.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.152 g/mol  logS: -6.64293  SlogP: 0.1253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552695  Sterimol/B1: 2.4585  Sterimol/B2: 4.22912  Sterimol/B3: 4.57843
  Sterimol/B4: 5.7865  Sterimol/L: 18.2862 
 
 Surface and Volume Properties
  Accessible surface: 611.939  Positive charged surface: 163.919  Negative charged surface: 448.02  Volume: 328.625
  Hydrophobic surface: 386.866  Hydrophilic surface: 225.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.