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PUBCHEM-ZINC06706790

 MMsINC code: MMs03843683
Type: Neutral
Formula: C16H16BrNO4S
SMILES:   Brc1ccccc1S(=O)(=O)Nc1ccc(cc1)CC(OCC)=O
InChI:   InChI=1/C16H16BrNO4S/c1-2-22-16(19)11-12-7-9-13(10-8-12)18-23(20,21)15-6-4-3-5-14(15)17/h3-10,18H,2,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.277 g/mol  logS: -4.90752  SlogP: 3.35547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0824426  Sterimol/B1: 4.04011  Sterimol/B2: 4.13108  Sterimol/B3: 4.20643
  Sterimol/B4: 5.13474  Sterimol/L: 16.7922 
 
 Surface and Volume Properties
  Accessible surface: 587.412  Positive charged surface: 313.967  Negative charged surface: 273.445  Volume: 315.5
  Hydrophobic surface: 459.911  Hydrophilic surface: 127.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.