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MAYBRIDGE-ZINC01040978

 MMsINC code: MMs02154054
Type: Ionized
Formula: C6H4BrINO2S-
SMILES:   Ic1cc(Br)ccc1S(=O)([O-])=[NH]
InChI:   InChI=1/C6H4BrINO2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,(H-,9,10,11)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.977 g/mol  logS: -3.71779  SlogP: 2.0253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539187  Sterimol/B1: 2.49294  Sterimol/B2: 2.95347  Sterimol/B3: 3.14938
  Sterimol/B4: 6.96808  Sterimol/L: 11.3429 
 
 Surface and Volume Properties
  Accessible surface: 386.146  Positive charged surface: 77.151  Negative charged surface: 308.995  Volume: 188.875
  Hydrophobic surface: 295.127  Hydrophilic surface: 91.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02154053
MAYBRIDGE-ZINC01040978