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ENAMINE-ZINC03431166

 MMsINC code: MMs01437690
Type: Neutral
Formula: C26H23NO7S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O)c1ccc(OCC)c
c1
InChI:   InChI=1/C26H23NO7S/c1-3-32-19-9-11-20(12-10-19)35(30,31)27-23-7-5-4-6-22(23)26(29)33-16-18-15-25(28)34-24-14-17(2)8-13-21(18)24/h4-15,27H,3,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.536 g/mol  logS: -7.47001  SlogP: 4.35392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130497  Sterimol/B1: 2.05074  Sterimol/B2: 4.22098  Sterimol/B3: 7.37623
  Sterimol/B4: 9.92631  Sterimol/L: 19.3993 
 
 Surface and Volume Properties
  Accessible surface: 774.647  Positive charged surface: 426.899  Negative charged surface: 347.748  Volume: 440.875
  Hydrophobic surface: 576.656  Hydrophilic surface: 197.991
 
 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.