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PUBCHEM-ZINC02865718

 MMsINC code: MMs02946248
Type: Neutral
Formula: C22H23N3O6S
SMILES:   S(=O)(=O)(c1c(nn(C(C)(C)C)c1OC(=O)c1ccccc1[N+](=O)[O-])C)c1c
cc(cc1)C
InChI:   InChI=1/C22H23N3O6S/c1-14-10-12-16(13-11-14)32(29,30)19-15(2)23-24(22(3,4)5)20(19)31-21(26)17-8-6-7-9-18(17)25(27)28/h6-13H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.507 g/mol  logS: -6.66397  SlogP: 4.52664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260872  Sterimol/B1: 2.45779  Sterimol/B2: 4.25436  Sterimol/B3: 7.1596
  Sterimol/B4: 8.31172  Sterimol/L: 14.3688 
 
 Surface and Volume Properties
  Accessible surface: 678.555  Positive charged surface: 353.842  Negative charged surface: 324.713  Volume: 404.125
  Hydrophobic surface: 526.758  Hydrophilic surface: 151.797
 
 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.