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CHEMDIV-ZINC01230290

 MMsINC code: MMs00864566
Type: Neutral
Formula: C20H22O9S2
SMILES:   S(=O)(=O)(CCC(OC)=O)c1ccc(Oc2ccc(S(=O)(=O)CCC(OC)=O)cc2)cc1
InChI:   InChI=1/C20H22O9S2/c1-27-19(21)11-13-30(23,24)17-7-3-15(4-8-17)29-16-5-9-18(10-6-16)31(25,26)14-12-20(22)28-2/h3-10H,11-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=67.4563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.519 g/mol  logS: -4.02915  SlogP: 2.1525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284089  Sterimol/B1: 2.35227  Sterimol/B2: 3.13268  Sterimol/B3: 4.80784
  Sterimol/B4: 7.64086  Sterimol/L: 25.4271 
 
 Surface and Volume Properties
  Accessible surface: 757.952  Positive charged surface: 455.056  Negative charged surface: 302.896  Volume: 399.375
  Hydrophobic surface: 558.504  Hydrophilic surface: 199.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.