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ENAMINE-ZINC03242778

 MMsINC code: MMs01325852
Type: Neutral
Formula: C20H24N2O5S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCCCC1)CC(OCC(=O)NCc1ccccc1)=O
InChI:   InChI=1/C20H24N2O5S2/c23-18(21-14-16-7-3-1-4-8-16)15-27-19(24)13-17-9-10-20(28-17)29(25,26)22-11-5-2-6-12-22/h1,3-4,7-10H,2,5-6,11-15H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=55.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.553 g/mol  logS: -4.55419  SlogP: 2.59117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283166  Sterimol/B1: 2.95983  Sterimol/B2: 3.55934  Sterimol/B3: 4.9121
  Sterimol/B4: 5.44058  Sterimol/L: 24.0718 
 
 Surface and Volume Properties
  Accessible surface: 739.214  Positive charged surface: 455.525  Negative charged surface: 283.69  Volume: 392.5
  Hydrophobic surface: 591.208  Hydrophilic surface: 148.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.