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MAYBRIDGE-ZINC01040978

 MMsINC code: MMs02154053
Type: Neutral
Formula: C6H5BrINO2S
SMILES:   Ic1cc(Br)ccc1S(=O)(=O)N
InChI:   InChI=1/C6H5BrINO2S/c7-4-1-2-6(5(8)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)=6.74855 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: 0.0877816  Sterimol/B1: 2.68159  Sterimol/B2: 2.71953  Sterimol/B3: 3.53556
  Sterimol/B4: 6.17677  Sterimol/L: 11.5116 
 
 Surface and Volume Properties
  Accessible surface: 385.414  Positive charged surface: 104.361  Negative charged surface: 281.053  Volume: 189.375
  Hydrophobic surface: 269.571  Hydrophilic surface: 115.843
 
 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


MMs02154054
MAYBRIDGE-ZINC01040978