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PUBCHEM-ZINC03659687

 MMsINC code: MMs03035737
Type: Ionized
Formula: C12H8BrO3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=51.6119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.163 g/mol  logS: -5.02324  SlogP: 3.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481794  Sterimol/B1: 2.33515  Sterimol/B2: 2.47143  Sterimol/B3: 3.61353
  Sterimol/B4: 4.5086  Sterimol/L: 15.1002 
 
 Surface and Volume Properties
  Accessible surface: 460.562  Positive charged surface: 138.203  Negative charged surface: 317.581  Volume: 232.375
  Hydrophobic surface: 346.655  Hydrophilic surface: 113.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03035736
PUBCHEM-ZINC03659687