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MAYBRIDGE-ZINC01040980

 MMsINC code: MMs02154056
Type: Neutral
Formula: C6H5BrINO2S
SMILES:   Ic1ccc(Br)cc1S(=O)(=O)N
InChI:   InChI=1/C6H5BrINO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.60648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.985 g/mol  logS: -3.6934  SlogP: 1.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908598  Sterimol/B1: 2.68327  Sterimol/B2: 3.5777  Sterimol/B3: 4.62015
  Sterimol/B4: 4.87914  Sterimol/L: 10.4859 
 
 Surface and Volume Properties
  Accessible surface: 385.52  Positive charged surface: 103.939  Negative charged surface: 281.581  Volume: 187.25
  Hydrophobic surface: 270.032  Hydrophilic surface: 115.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02154057
MAYBRIDGE-ZINC01040980