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CHEMDIV-ZINC03913625

 MMsINC code: MMs00921486
Type: Ionized
Formula: C12H8BrO5S-
SMILES:   Brc1ccc(S(=O)(=O)Cc2oc(cc2)C(=O)[O-])cc1
InChI:   InChI=1/C12H9BrO5S/c13-8-1-4-10(5-2-8)19(16,17)7-9-3-6-11(18-9)12(14)15/h1-6H,7H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.161 g/mol  logS: -4.5182  SlogP: 1.6459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040781  Sterimol/B1: 2.68755  Sterimol/B2: 2.92027  Sterimol/B3: 3.84747
  Sterimol/B4: 5.49048  Sterimol/L: 16.7728 
 
 Surface and Volume Properties
  Accessible surface: 496.278  Positive charged surface: 162.618  Negative charged surface: 333.661  Volume: 246.5
  Hydrophobic surface: 337.102  Hydrophilic surface: 159.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00921485
CHEMDIV-ZINC03913625