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ENAMINE-ZINC03371327

 MMsINC code: MMs01402038
Type: Neutral
Formula: C27H23NO7S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1OC)c1cc(ccc1)C(Oc1cc2OC(=O)C=C(c2cc
1)C)=O
InChI:   InChI=1/C27H23NO7S/c1-4-14-28(23-10-5-6-11-24(23)33-3)36(31,32)21-9-7-8-19(16-21)27(30)34-20-12-13-22-18(2)15-26(29)35-25(22)17-20/h4-13,15-17H,1,14H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.547 g/mol  logS: -7.49949  SlogP: 4.618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740255  Sterimol/B1: 4.11527  Sterimol/B2: 5.4327  Sterimol/B3: 5.88628
  Sterimol/B4: 6.19849  Sterimol/L: 21.1009 
 
 Surface and Volume Properties
  Accessible surface: 761.945  Positive charged surface: 427.396  Negative charged surface: 334.549  Volume: 458.875
  Hydrophobic surface: 567.427  Hydrophilic surface: 194.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.