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PUBCHEM-ZINC03659687

 MMsINC code: MMs03035736
Type: Neutral
Formula: C12H9BrO3S
SMILES:   Brc1ccc(cc1)-c1ccc(S(O)(=O)=O)cc1
InChI:   InChI=1/C12H9BrO3S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=48.5754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.171 g/mol  logS: -4.95172  SlogP: 2.7971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157755  Sterimol/B1: 2.42215  Sterimol/B2: 2.51358  Sterimol/B3: 3.07127
  Sterimol/B4: 4.83328  Sterimol/L: 15.6085 
 
 Surface and Volume Properties
  Accessible surface: 460.187  Positive charged surface: 146.159  Negative charged surface: 302.958  Volume: 232.125
  Hydrophobic surface: 340.319  Hydrophilic surface: 119.868
 
 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


MMs03035737
PUBCHEM-ZINC03659687