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PUBCHEM-ZINC04561058

 MMsINC code: MMs03134235
Type: Neutral
Formula: C20H26N2O4S
SMILES:   s1cc(nc1CN(C(=O)COCc1ccccc1)CCC(C)C)C(OC)=O
InChI:   InChI=1/C20H26N2O4S/c1-15(2)9-10-22(11-18-21-17(14-27-18)20(24)25-3)19(23)13-26-12-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -4.13108  SlogP: 4.054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744818  Sterimol/B1: 2.64716  Sterimol/B2: 4.13694  Sterimol/B3: 4.59776
  Sterimol/B4: 11.4224  Sterimol/L: 16.2633 
 
 Surface and Volume Properties
  Accessible surface: 720.341  Positive charged surface: 468.728  Negative charged surface: 251.613  Volume: 379.375
  Hydrophobic surface: 581.596  Hydrophilic surface: 138.745
 
 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.