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ENAMINE-ZINC05781682

 MMsINC code: MMs01637938
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(OCC)=O)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H26N2O5S/c1-3-28-21(25)17-10-12-23(13-11-17)20(24)15-22(2)29(26,27)19-9-8-16-6-4-5-7-18(16)14-19/h4-9,14,17H,3,10-13,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.28714  SlogP: 2.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888541  Sterimol/B1: 3.38885  Sterimol/B2: 5.57642  Sterimol/B3: 6.22143
  Sterimol/B4: 6.74591  Sterimol/L: 17.3639 
 
 Surface and Volume Properties
  Accessible surface: 664.615  Positive charged surface: 438.327  Negative charged surface: 218.819  Volume: 388.875
  Hydrophobic surface: 535.864  Hydrophilic surface: 128.751
 
 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.