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PUBCHEM-ZINC06018400

 MMsINC code: MMs03494062
Type: Neutral
Formula: C20H20O4S
SMILES:   s1c(ccc1C(O)c1ccc(OC)cc1)C(O)c1ccc(OC)cc1
InChI:   InChI=1/C20H20O4S/c1-23-15-7-3-13(4-8-15)19(21)17-11-12-18(25-17)20(22)14-5-9-16(24-2)10-6-14/h3-12,19-22H,1-2H3/t19-,20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.442 g/mol  logS: -4.52307  SlogP: 4.1197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137105  Sterimol/B1: 2.41356  Sterimol/B2: 3.9057  Sterimol/B3: 4.01542
  Sterimol/B4: 9.01423  Sterimol/L: 12.8914 
 
 Surface and Volume Properties
  Accessible surface: 620.632  Positive charged surface: 389.163  Negative charged surface: 231.469  Volume: 337.625
  Hydrophobic surface: 521.097  Hydrophilic surface: 99.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.