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PUBCHEM-ZINC06169760

 MMsINC code: MMs03578095
Type: Neutral
Formula: C19H24N2O5S
SMILES:   s1cc(nc1CN(C(=O)COCc1ccccc1)CCCOC)C(OC)=O
InChI:   InChI=1/C19H24N2O5S/c1-24-10-6-9-21(11-17-20-16(14-27-17)19(23)25-2)18(22)13-26-12-15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.476 g/mol  logS: -2.91607  SlogP: 3.0444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727571  Sterimol/B1: 2.84486  Sterimol/B2: 3.11468  Sterimol/B3: 4.12313
  Sterimol/B4: 11.9542  Sterimol/L: 16.7822 
 
 Surface and Volume Properties
  Accessible surface: 720.946  Positive charged surface: 496.32  Negative charged surface: 224.626  Volume: 371.25
  Hydrophobic surface: 611.869  Hydrophilic surface: 109.077
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.