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PUBCHEM-ZINC00719499

 MMsINC code: MMs02732896
Type: Neutral
Formula: C26H23NO6S
SMILES:   S(=O)(=O)(N1C(OCC1c1ccccc1)(C1OC(=O)C=C1OC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H23NO6S/c1-31-23-17-24(28)33-25(23)26(20-13-7-3-8-14-20)27(34(29,30)21-15-9-4-10-16-21)22(18-32-26)19-11-5-2-6-12-19/h2-17,22,25H,18H2,1H3/t22-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.537 g/mol  logS: -6.33092  SlogP: 4.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136426  Sterimol/B1: 3.32449  Sterimol/B2: 3.47124  Sterimol/B3: 5.83764
  Sterimol/B4: 8.69037  Sterimol/L: 14.0526 
 
 Surface and Volume Properties
  Accessible surface: 639.384  Positive charged surface: 366.446  Negative charged surface: 272.937  Volume: 423.125
  Hydrophobic surface: 550.298  Hydrophilic surface: 89.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.