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ENAMINE-ZINC03355241

 MMsINC code: MMs01392314
Type: Neutral
Formula: C23H26N2O6S
SMILES:   S(=O)(=O)(N(Cc1occc1)CC(=O)Nc1cc(OC)cc(OC)c1)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H26N2O6S/c1-16-7-8-22(10-17(16)2)32(27,28)25(14-19-6-5-9-31-19)15-23(26)24-18-11-20(29-3)13-21(12-18)30-4/h5-13H,14-15H2,1-4H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.535 g/mol  logS: -5.86294  SlogP: 4.00964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136323  Sterimol/B1: 2.32798  Sterimol/B2: 4.16114  Sterimol/B3: 5.5784
  Sterimol/B4: 10.8114  Sterimol/L: 18.0636 
 
 Surface and Volume Properties
  Accessible surface: 730.141  Positive charged surface: 469.281  Negative charged surface: 260.86  Volume: 424.125
  Hydrophobic surface: 619.095  Hydrophilic surface: 111.046
 
 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.