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ENAMINE-ZINC03228943

 MMsINC code: MMs01317939
Type: Neutral
Formula: C19H18BrNO7S
SMILES:   Brc1cc(S(=O)(=O)Nc2ccccc2C(OC2CCOC2=O)=O)c(OCC)cc1
InChI:   InChI=1/C19H18BrNO7S/c1-2-26-15-8-7-12(20)11-17(15)29(24,25)21-14-6-4-3-5-13(14)18(22)28-16-9-10-27-19(16)23/h3-8,11,16,21H,2,9-10H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=75.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.323 g/mol  logS: -5.65521  SlogP: 3.1209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178931  Sterimol/B1: 2.32215  Sterimol/B2: 3.89233  Sterimol/B3: 5.34839
  Sterimol/B4: 9.76566  Sterimol/L: 16.1685 
 
 Surface and Volume Properties
  Accessible surface: 644.693  Positive charged surface: 321.66  Negative charged surface: 323.033  Volume: 378.5
  Hydrophobic surface: 481.732  Hydrophilic surface: 162.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.