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PUBCHEM-ZINC01003376

 MMsINC code: MMs02754470
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(=O)(=O)(N\N=C\c1ccc(OCC)cc1OCC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H22N2O4S/c1-3-26-19-11-9-18(21(14-19)27-4-2)15-22-23-28(24,25)20-12-10-16-7-5-6-8-17(16)13-20/h5-15,23H,3-4H2,1-2H3/b22-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -6.1457  SlogP: 3.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149004  Sterimol/B1: 3.43036  Sterimol/B2: 4.24773  Sterimol/B3: 6.09058
  Sterimol/B4: 7.26821  Sterimol/L: 16.9031 
 
 Surface and Volume Properties
  Accessible surface: 645.094  Positive charged surface: 379.797  Negative charged surface: 254.439  Volume: 369.375
  Hydrophobic surface: 496.997  Hydrophilic surface: 148.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.