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ENAMINE-ZINC03296926

 MMsINC code: MMs01356445
Type: Neutral
Formula: C26H25NO6S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(C(Oc2cc3c4c(oc3cc2)cccc4)=O)c(OC)cc
1
InChI:   InChI=1/C26H25NO6S/c1-31-23-13-11-19(34(29,30)27-14-6-2-3-7-15-27)17-22(23)26(28)32-18-10-12-25-21(16-18)20-8-4-5-9-24(20)33-25/h4-5,8-13,16-17H,2-3,6-7,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.553 g/mol  logS: -7.71081  SlogP: 5.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670828  Sterimol/B1: 2.11371  Sterimol/B2: 2.32995  Sterimol/B3: 5.89931
  Sterimol/B4: 11.2086  Sterimol/L: 19.4108 
 
 Surface and Volume Properties
  Accessible surface: 753.573  Positive charged surface: 474.841  Negative charged surface: 268.328  Volume: 434.875
  Hydrophobic surface: 663.491  Hydrophilic surface: 90.082
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.