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PUBCHEM-ZINC00642110

 MMsINC code: MMs02718634
Type: Neutral
Formula: C23H22O6S
SMILES:   S(=O)(=O)(c1ccc(OCc2ccccc2)cc1)c1ccc(OCC(OCC)=O)cc1
InChI:   InChI=1/C23H22O6S/c1-2-27-23(24)17-29-20-10-14-22(15-11-20)30(25,26)21-12-8-19(9-13-21)28-16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.489 g/mol  logS: -5.95347  SlogP: 4.3067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.040098  Sterimol/B1: 3.13984  Sterimol/B2: 3.36401  Sterimol/B3: 5.00079
  Sterimol/B4: 9.19264  Sterimol/L: 22.9397 
 
 Surface and Volume Properties
  Accessible surface: 748.628  Positive charged surface: 419.674  Negative charged surface: 328.955  Volume: 392.25
  Hydrophobic surface: 604.956  Hydrophilic surface: 143.672
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.