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NCID-ZINC01644074

 MMsINC code: MMs02285304
Type: Neutral
Formula: C7H7BrO3S
SMILES:   Brc1ccc(S(O)(=O)=O)cc1C
InChI:   InChI=1/C7H7BrO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=20.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.1 g/mol  logS: -2.68581  SlogP: 1.43852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576601  Sterimol/B1: 2.41649  Sterimol/B2: 2.76059  Sterimol/B3: 2.83563
  Sterimol/B4: 5.79396  Sterimol/L: 10.9618 
 
 Surface and Volume Properties
  Accessible surface: 369.98  Positive charged surface: 128.471  Negative charged surface: 241.509  Volume: 171.125
  Hydrophobic surface: 248.792  Hydrophilic surface: 121.188
 
 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


MMs02285305
NCID-ZINC01644074