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ENAMINE-ZINC03239421

MMsINC code: MMs01323846

Type: Neutral
Formula: C23H26N2O7S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C\C(OCC(=O)NCc1cc2OCOc2cc1)=O
InChI:   InChI=1/C23H26N2O7S/c1-3-25(4-2)33(28,29)19-9-5-17(6-10-19)8-12-23(27)30-15-22(26)24-14-18-7-11-20-21(13-18)32-16-31-20/h5-13H,3-4,14-16H2,1-2H3,(H,24,26)/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.534 g/mol  logS: -4.73598  SlogP: 2.585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242729  Sterimol/B1: 2.5469  Sterimol/B2: 3.68395  Sterimol/B3: 4.51951
  Sterimol/B4: 6.98274  Sterimol/L: 25.7831 
 
 Surface and Volume Properties
  Accessible surface: 792.504  Positive charged surface: 483.432  Negative charged surface: 309.072  Volume: 429.875
  Hydrophobic surface: 541.311  Hydrophilic surface: 251.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.