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ENAMINE-ZINC03503260

 MMsINC code: MMs01477874
Type: Neutral
Formula: C21H20N2O8S
SMILES:   S(=O)(=O)(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)c1cc(n(Cc2occc2)c
1C)C)=O
InChI:   InChI=1/C21H20N2O8S/c1-13-9-17(14(2)22(13)11-16-5-4-8-30-16)19(24)12-31-21(25)15-6-7-20(32(3,28)29)18(10-15)23(26)27/h4-10H,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.463 g/mol  logS: -5.28026  SlogP: 3.36404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382566  Sterimol/B1: 2.44689  Sterimol/B2: 3.89471  Sterimol/B3: 4.61484
  Sterimol/B4: 7.21786  Sterimol/L: 20.785 
 
 Surface and Volume Properties
  Accessible surface: 703.837  Positive charged surface: 335.545  Negative charged surface: 368.293  Volume: 392.25
  Hydrophobic surface: 497.435  Hydrophilic surface: 206.402
 
 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.