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ENAMINE-ZINC03551251

 MMsINC code: MMs01503627
Type: Neutral
Formula: C23H20N2O8S
SMILES:   S(Oc1ccc(cc1)C(OCC(=O)NCc1ccc(cc1)C)=O)(=O)(=O)c1cc([N+](=O)
[O-])ccc1
InChI:   InChI=1/C23H20N2O8S/c1-16-5-7-17(8-6-16)14-24-22(26)15-32-23(27)18-9-11-20(12-10-18)33-34(30,31)21-4-2-3-19(13-21)25(28)29/h2-13H,14-15H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.485 g/mol  logS: -7.06856  SlogP: 3.41052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292983  Sterimol/B1: 3.42899  Sterimol/B2: 4.18309  Sterimol/B3: 5.77166
  Sterimol/B4: 5.81238  Sterimol/L: 22.2189 
 
 Surface and Volume Properties
  Accessible surface: 761.135  Positive charged surface: 375.58  Negative charged surface: 385.555  Volume: 415.875
  Hydrophobic surface: 516.882  Hydrophilic surface: 244.253
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.