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NCID-ZINC01764317

 MMsINC code: MMs02368940
Type: Neutral
Formula: C6H4Br2O4S
SMILES:   Brc1cc(S(O)(=O)=O)cc(Br)c1O
InChI:   InChI=1/C6H4Br2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=21.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.968 g/mol  logS: -3.25378  SlogP: 1.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575029  Sterimol/B1: 2.47938  Sterimol/B2: 3.10481  Sterimol/B3: 3.80836
  Sterimol/B4: 6.20448  Sterimol/L: 10.4478 
 
 Surface and Volume Properties
  Accessible surface: 394.923  Positive charged surface: 94.8849  Negative charged surface: 300.038  Volume: 187.125
  Hydrophobic surface: 240.498  Hydrophilic surface: 154.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02368941
NCID-ZINC01764317