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NCID-ZINC01730568

 MMsINC code: MMs02353466
Type: Ionized
Formula: C8H7Br2O3S-
SMILES:   BrCc1ccc(cc1S(=O)(=O)[O-])CBr
InChI:   InChI=1/C8H8Br2O3S/c9-4-6-1-2-7(5-10)8(3-6)14(11,12)13/h1-3H,4-5H2,(H,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.015 g/mol  logS: -3.64065  SlogP: 2.9133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898424  Sterimol/B1: 2.80063  Sterimol/B2: 3.66289  Sterimol/B3: 3.75035
  Sterimol/B4: 6.46059  Sterimol/L: 11.3837 
 
 Surface and Volume Properties
  Accessible surface: 423.822  Positive charged surface: 117.371  Negative charged surface: 306.452  Volume: 214
  Hydrophobic surface: 136.579  Hydrophilic surface: 287.243
 
 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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MMs02353465
NCID-ZINC01730568