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CHEMBLOCK-ZINC04603082

 MMsINC code: MMs00561461
Type: Neutral
Formula: C16H15BrO5S
SMILES:   Brc1cc(cc(OCC)c1OS(=O)(=O)c1ccc(cc1)C)C=O
InChI:   InChI=1/C16H15BrO5S/c1-3-21-15-9-12(10-18)8-14(17)16(15)22-23(19,20)13-6-4-11(2)5-7-13/h4-10H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.261 g/mol  logS: -5.43022  SlogP: 3.73642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0584581  Sterimol/B1: 2.76597  Sterimol/B2: 3.13679  Sterimol/B3: 4.40627
  Sterimol/B4: 8.57266  Sterimol/L: 15.2883 
 
 Surface and Volume Properties
  Accessible surface: 545.636  Positive charged surface: 297.747  Negative charged surface: 247.889  Volume: 308
  Hydrophobic surface: 393.982  Hydrophilic surface: 151.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.