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PUBCHEM-ZINC02386036

 MMsINC code: MMs02886500
Type: Neutral
Formula: C8H9BrO3S
SMILES:   BrCCc1ccc(S(O)(=O)=O)cc1
InChI:   InChI=1/C8H9BrO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=18.3348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.127 g/mol  logS: -2.56351  SlogP: 1.30497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067019  Sterimol/B1: 2.4201  Sterimol/B2: 2.45496  Sterimol/B3: 3.11297
  Sterimol/B4: 4.81548  Sterimol/L: 13.7753 
 
 Surface and Volume Properties
  Accessible surface: 406.515  Positive charged surface: 157.922  Negative charged surface: 248.593  Volume: 190.5
  Hydrophobic surface: 192.025  Hydrophilic surface: 214.49
 
 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


MMs02886501
PUBCHEM-ZINC02386036