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PUBCHEM-ZINC02671183

 MMsINC code: MMs02908883
Type: Neutral
Formula: C20H16N2O8S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)c1ccc([N+](=O)[O-])cc
1)=O
InChI:   InChI=1/C20H16N2O8S/c23-19(14-3-7-16(8-4-14)22(25)26)13-30-20(24)15-5-9-18(10-6-15)31(27,28)21-12-17-2-1-11-29-17/h1-11,21H,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.42 g/mol  logS: -6.01354  SlogP: 2.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408082  Sterimol/B1: 2.097  Sterimol/B2: 2.36876  Sterimol/B3: 5.78756
  Sterimol/B4: 7.66009  Sterimol/L: 22.7586 
 
 Surface and Volume Properties
  Accessible surface: 704.709  Positive charged surface: 304.358  Negative charged surface: 400.351  Volume: 370
  Hydrophobic surface: 449.269  Hydrophilic surface: 255.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.