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NCID-ZINC01587305

 MMsINC code: MMs02243200
Type: Neutral
Formula: C7H7BrO3S
SMILES:   BrCc1ccc(S(O)(=O)=O)cc1
InChI:   InChI=1/C7H7BrO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=18.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.1 g/mol  logS: -2.50204  SlogP: 1.5289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0647487  Sterimol/B1: 2.42011  Sterimol/B2: 2.79609  Sterimol/B3: 3.72335
  Sterimol/B4: 4.81547  Sterimol/L: 11.8758 
 
 Surface and Volume Properties
  Accessible surface: 376.337  Positive charged surface: 138.385  Negative charged surface: 237.952  Volume: 171.125
  Hydrophobic surface: 157.341  Hydrophilic surface: 218.996
 
 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


MMs02243201
NCID-ZINC01587305