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ENAMINE-ZINC03426451

 MMsINC code: MMs01434767
Type: Neutral
Formula: C20H24BrNO5S
SMILES:   Brc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N(CC)CC)c(cc2)C)cc1
InChI:   InChI=1/C20H24BrNO5S/c1-4-22(5-2)28(24,25)19-14-16(7-6-15(19)3)20(23)27-13-12-26-18-10-8-17(21)9-11-18/h6-11,14H,4-5,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.384 g/mol  logS: -5.43017  SlogP: 4.02382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068297  Sterimol/B1: 2.56157  Sterimol/B2: 2.91283  Sterimol/B3: 5.63861
  Sterimol/B4: 7.20327  Sterimol/L: 20.6088 
 
 Surface and Volume Properties
  Accessible surface: 718.586  Positive charged surface: 393.567  Negative charged surface: 325.019  Volume: 397
  Hydrophobic surface: 597.299  Hydrophilic surface: 121.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.