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PUBCHEM-ZINC00334411

MMsINC code: MMs02657362

Type: Ionized
Formula: C6H4BrO2S-
SMILES:   Brc1c(csc1C(=O)[O-])C
InChI:   InChI=1/C6H5BrO2S/c1-3-2-10-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.066 g/mol  logS: -2.67226  SlogP: 1.18252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485411  Sterimol/B1: 2.59796  Sterimol/B2: 2.70217  Sterimol/B3: 4.14907
  Sterimol/B4: 4.57113  Sterimol/L: 9.93378 
 
 Surface and Volume Properties
  Accessible surface: 327.781  Positive charged surface: 91.261  Negative charged surface: 236.52  Volume: 149.375
  Hydrophobic surface: 245.521  Hydrophilic surface: 82.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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MMs02657361
PUBCHEM-ZINC00334411