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NCID-ZINC01737490

 MMsINC code: MMs02358446
Type: Ionized
Formula: C8H6BrO4S-
SMILES:   Brc1ccc(cc1)C(=O)CS(=O)(=O)[O-]
InChI:   InChI=1/C8H7BrO4S/c9-7-3-1-6(2-4-7)8(10)5-14(11,12)13/h1-4H,5H2,(H,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.102 g/mol  logS: -2.87225  SlogP: 1.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11237  Sterimol/B1: 2.54692  Sterimol/B2: 2.81516  Sterimol/B3: 3.5596
  Sterimol/B4: 5.22846  Sterimol/L: 12.7034 
 
 Surface and Volume Properties
  Accessible surface: 390.797  Positive charged surface: 117.345  Negative charged surface: 273.452  Volume: 188.875
  Hydrophobic surface: 248.46  Hydrophilic surface: 142.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02358445
NCID-ZINC01737490