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PUBCHEM-ZINC01228312

 MMsINC code: MMs02790535
Type: Neutral
Formula: C15H14BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(ccc2)C(OCC)=O)cc1
InChI:   InChI=1/C15H14BrNO4S/c1-2-21-15(18)11-4-3-5-13(10-11)17-22(19,20)14-8-6-12(16)7-9-14/h3-10,17H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.25 g/mol  logS: -4.84605  SlogP: 3.4266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131993  Sterimol/B1: 3.68702  Sterimol/B2: 3.97084  Sterimol/B3: 5.35486
  Sterimol/B4: 5.65644  Sterimol/L: 14.5138 
 
 Surface and Volume Properties
  Accessible surface: 571.437  Positive charged surface: 269.535  Negative charged surface: 301.902  Volume: 301.125
  Hydrophobic surface: 431.832  Hydrophilic surface: 139.605
 
 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.