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ASINEX-ZINC00859543

 MMsINC code: MMs00196617
Type: Neutral
Formula: C20H22O7S2
SMILES:   S(=O)(=O)(CCC(=O)C)c1ccc(Oc2ccc(S(=O)(=O)CCC(=O)C)cc2)cc1
InChI:   InChI=1/C20H22O7S2/c1-15(21)11-13-28(23,24)19-7-3-17(4-8-19)27-18-5-9-20(10-6-18)29(25,26)14-12-16(2)22/h3-10H,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.521 g/mol  logS: -3.89023  SlogP: 2.9845  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284601  Sterimol/B1: 2.19409  Sterimol/B2: 3.32965  Sterimol/B3: 4.51328
  Sterimol/B4: 7.26808  Sterimol/L: 23.4644 
 
 Surface and Volume Properties
  Accessible surface: 715.33  Positive charged surface: 379.675  Negative charged surface: 335.655  Volume: 380
  Hydrophobic surface: 526.147  Hydrophilic surface: 189.183
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.