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NCID-ZINC01599345

 MMsINC code: MMs02252657
Type: Neutral
Formula: C12H9BrO3S
SMILES:   Brc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C12H9BrO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.171 g/mol  logS: -4.5726  SlogP: 3.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974503  Sterimol/B1: 3.19091  Sterimol/B2: 3.2912  Sterimol/B3: 3.40741
  Sterimol/B4: 6.38502  Sterimol/L: 12.7608 
 
 Surface and Volume Properties
  Accessible surface: 447.942  Positive charged surface: 164.499  Negative charged surface: 283.443  Volume: 234.25
  Hydrophobic surface: 376.958  Hydrophilic surface: 70.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.