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ENAMINE-ZINC03426568

 MMsINC code: MMs01434855
Type: Neutral
Formula: C26H31NO6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC1=CC(Oc2c1cc(C(C)C)c(c2)C)
=O)=O
InChI:   InChI=1/C26H31NO6S/c1-7-27(8-2)34(30,31)24-12-19(10-9-17(24)5)26(29)32-15-20-13-25(28)33-23-11-18(6)21(16(3)4)14-22(20)23/h9-14,16H,7-8,15H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.601 g/mol  logS: -7.66339  SlogP: 4.61674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424414  Sterimol/B1: 2.52819  Sterimol/B2: 3.49774  Sterimol/B3: 5.97623
  Sterimol/B4: 8.60548  Sterimol/L: 18.922 
 
 Surface and Volume Properties
  Accessible surface: 775.516  Positive charged surface: 458.668  Negative charged surface: 316.849  Volume: 459.625
  Hydrophobic surface: 549.75  Hydrophilic surface: 225.766
 
 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.