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ENAMINE-ZINC06847040

 MMsINC code: MMs01704102
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N(C)C1CCCCC1)c1ccccc1NC(=O)c1cccnc1OCC
InChI:   InChI=1/C21H27N3O4S/c1-3-28-21-17(12-9-15-22-21)20(25)23-18-13-7-8-14-19(18)29(26,27)24(2)16-10-5-4-6-11-16/h7-9,12-16H,3-6,10-11H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -4.17028  SlogP: 3.6858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280306  Sterimol/B1: 2.09281  Sterimol/B2: 4.87662  Sterimol/B3: 6.70627
  Sterimol/B4: 7.94455  Sterimol/L: 14.6941 
 
 Surface and Volume Properties
  Accessible surface: 653.842  Positive charged surface: 450.684  Negative charged surface: 203.158  Volume: 390.625
  Hydrophobic surface: 548.721  Hydrophilic surface: 105.121
 
 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.