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PUBCHEM-ZINC02386036

 MMsINC code: MMs02886501
Type: Ionized
Formula: C8H8BrO3S-
SMILES:   BrCCc1ccc(S(=O)(=O)[O-])cc1
InChI:   InChI=1/C8H9BrO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.119 g/mol  logS: -2.63503  SlogP: 1.52807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0778141  Sterimol/B1: 2.43418  Sterimol/B2: 2.64037  Sterimol/B3: 3.11941
  Sterimol/B4: 4.85736  Sterimol/L: 13.1852 
 
 Surface and Volume Properties
  Accessible surface: 399.192  Positive charged surface: 132.224  Negative charged surface: 266.967  Volume: 186.5
  Hydrophobic surface: 191.546  Hydrophilic surface: 207.646
 
 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:


MMs02886500
PUBCHEM-ZINC02386036