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NCID-ZINC01644074

 MMsINC code: MMs02285305
Type: Ionized
Formula: C7H6BrO3S-
SMILES:   Brc1ccc(S(=O)(=O)[O-])cc1C
InChI:   InChI=1/C7H7BrO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3,(H,9,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.092 g/mol  logS: -2.75733  SlogP: 1.66162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545726  Sterimol/B1: 2.58084  Sterimol/B2: 2.71032  Sterimol/B3: 3.23269
  Sterimol/B4: 5.65603  Sterimol/L: 10.6241 
 
 Surface and Volume Properties
  Accessible surface: 363.79  Positive charged surface: 102.704  Negative charged surface: 261.086  Volume: 171.75
  Hydrophobic surface: 250.04  Hydrophilic surface: 113.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02285304
NCID-ZINC01644074