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NCID-ZINC01730568

 MMsINC code: MMs02353465
Type: Neutral
Formula: C8H8Br2O3S
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)

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Potential Energy
Epot(MMFF94)=33.1167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.023 g/mol  logS: -3.56913  SlogP: 2.6902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0948374  Sterimol/B1: 3.07916  Sterimol/B2: 3.66582  Sterimol/B3: 3.85357
  Sterimol/B4: 6.01871  Sterimol/L: 11.1701 
 
 Surface and Volume Properties
  Accessible surface: 427.817  Positive charged surface: 148.845  Negative charged surface: 278.972  Volume: 212.625
  Hydrophobic surface: 138.645  Hydrophilic surface: 289.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02353466
NCID-ZINC01730568