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ENAMINE-ZINC03176808

 MMsINC code: MMs01296060
Type: Neutral
Formula: C14H13BrO6S3
SMILES:   BrC(S(=O)(=O)c1ccccc1)(S(=O)(=O)c1ccccc1)S(=O)(=O)C
InChI:   InChI=1/C14H13BrO6S3/c1-22(16,17)14(15,23(18,19)12-8-4-2-5-9-12)24(20,21)13-10-6-3-7-11-13/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.354 g/mol  logS: -4.83318  SlogP: 2.4049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169444  Sterimol/B1: 2.22953  Sterimol/B2: 3.5205  Sterimol/B3: 4.69989
  Sterimol/B4: 7.99766  Sterimol/L: 13.7051 
 
 Surface and Volume Properties
  Accessible surface: 515.267  Positive charged surface: 214.975  Negative charged surface: 300.292  Volume: 320.625
  Hydrophobic surface: 368.41  Hydrophilic surface: 146.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.