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ENAMINE-ZINC05126709

 MMsINC code: MMs01590229
Type: Neutral
Formula: C15H14BrNO4S
SMILES:   Brc1cc(S(=O)(=O)Nc2ccccc2C(OCC)=O)ccc1
InChI:   InChI=1/C15H14BrNO4S/c1-2-21-15(18)13-8-3-4-9-14(13)17-22(19,20)12-7-5-6-11(16)10-12/h3-10,17H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3971 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: 0.216413  Sterimol/B1: 4.21033  Sterimol/B2: 4.26785  Sterimol/B3: 5.64516
  Sterimol/B4: 6.63679  Sterimol/L: 13.9766 
 
 Surface and Volume Properties
  Accessible surface: 554.491  Positive charged surface: 268.406  Negative charged surface: 286.085  Volume: 300.125
  Hydrophobic surface: 433.453  Hydrophilic surface: 121.038
 
 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.