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PUBCHEM-ZINC00961980

 MMsINC code: MMs02745024
Type: Neutral
Formula: C22H28N2O4S
SMILES:   s1cc(nc1CN(C(=O)COCc1ccccc1)C1CCCCC1)C(OCC)=O
InChI:   InChI=1/C22H28N2O4S/c1-2-28-22(26)19-16-29-20(23-19)13-24(18-11-7-4-8-12-18)21(25)15-27-14-17-9-5-3-6-10-17/h3,5-6,9-10,16,18H,2,4,7-8,11-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.37001  SlogP: 4.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951736  Sterimol/B1: 3.02265  Sterimol/B2: 3.36239  Sterimol/B3: 4.41426
  Sterimol/B4: 10.6614  Sterimol/L: 16.4723 
 
 Surface and Volume Properties
  Accessible surface: 742.219  Positive charged surface: 486.38  Negative charged surface: 255.839  Volume: 400.125
  Hydrophobic surface: 625.828  Hydrophilic surface: 116.391
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.