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ASINEX-ZINC02983055

 MMsINC code: MMs00282703
Type: Neutral
Formula: C17H20O6S
SMILES:   S(Oc1ccc(OC)cc1)(=O)(=O)c1cc(OCC)ccc1OCC
InChI:   InChI=1/C17H20O6S/c1-4-21-15-10-11-16(22-5-2)17(12-15)24(18,19)23-14-8-6-13(20-3)7-9-14/h6-12H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.407 g/mol  logS: -4.28777  SlogP: 3.2603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155393  Sterimol/B1: 2.25585  Sterimol/B2: 3.62255  Sterimol/B3: 5.54229
  Sterimol/B4: 10.7486  Sterimol/L: 14.8604 
 
 Surface and Volume Properties
  Accessible surface: 604.048  Positive charged surface: 396.338  Negative charged surface: 207.711  Volume: 318.25
  Hydrophobic surface: 476.457  Hydrophilic surface: 127.591
 
 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.