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ENAMINE-ZINC03563853

 MMsINC code: MMs01510339
Type: Neutral
Formula: C20H21BrN2O5S
SMILES:   Brc1cc(cc(OCC)c1OC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1)C#N
InChI:   InChI=1/C20H21BrN2O5S/c1-4-23(5-2)29(25,26)16-9-7-8-15(12-16)20(24)28-19-17(21)10-14(13-22)11-18(19)27-6-3/h7-12H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.367 g/mol  logS: -5.88583  SlogP: 3.96918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970025  Sterimol/B1: 3.04122  Sterimol/B2: 3.99202  Sterimol/B3: 5.88054
  Sterimol/B4: 8.04252  Sterimol/L: 19.2228 
 
 Surface and Volume Properties
  Accessible surface: 698.135  Positive charged surface: 365.464  Negative charged surface: 332.672  Volume: 401.375
  Hydrophobic surface: 485.215  Hydrophilic surface: 212.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.