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CHEMBRIDGE-ZINC01062713

 MMsINC code: MMs00656341
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1CC)COc1c(cccc1C)C
InChI:   InChI=1/C22H25N3O3S/c1-5-25-20(13-28-21-15(2)7-6-8-16(21)3)23-24-22(25)29-14-19(26)17-9-11-18(27-4)12-10-17/h6-12H,5,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.94841  SlogP: 5.01024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194342  Sterimol/B1: 2.20508  Sterimol/B2: 2.45224  Sterimol/B3: 4.87014
  Sterimol/B4: 8.8685  Sterimol/L: 22.0713 
 
 Surface and Volume Properties
  Accessible surface: 713.747  Positive charged surface: 443.966  Negative charged surface: 269.782  Volume: 400.5
  Hydrophobic surface: 571.326  Hydrophilic surface: 142.421
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.