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MAYBRIDGE-ZINC00082794

 MMsINC code: MMs02129174
Type: Neutral
Formula: C7H6Br2O3S
SMILES:   Brc1c(OC)c(sc1Br)C(OC)=O
InChI:   InChI=1/C7H6Br2O3S/c1-11-4-3(8)6(9)13-5(4)7(10)12-2/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.996 g/mol  logS: -4.1157  SlogP: 3.0683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417133  Sterimol/B1: 2.31975  Sterimol/B2: 2.48087  Sterimol/B3: 3.00449
  Sterimol/B4: 7.77962  Sterimol/L: 12.1062 
 
 Surface and Volume Properties
  Accessible surface: 413.352  Positive charged surface: 183.944  Negative charged surface: 229.409  Volume: 205.125
  Hydrophobic surface: 374.75  Hydrophilic surface: 38.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.