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NCID-ZINC06004464

 MMsINC code: MMs02515387
Type: Neutral
Formula: C17H20O5S
SMILES:   S(=O)(Cc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1
InChI:   InChI=1/C17H20O5S/c1-19-13-5-7-14(8-6-13)23(18)11-12-9-15(20-2)17(22-4)16(10-12)21-3/h5-10H,11H2,1-4H3/t23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.408 g/mol  logS: -3.64447  SlogP: 3.2952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237992  Sterimol/B1: 2.2369  Sterimol/B2: 4.08347  Sterimol/B3: 5.39297
  Sterimol/B4: 6.43886  Sterimol/L: 18.6682 
 
 Surface and Volume Properties
  Accessible surface: 602.901  Positive charged surface: 477.541  Negative charged surface: 125.36  Volume: 316.25
  Hydrophobic surface: 533.391  Hydrophilic surface: 69.51
 
 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.