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MAYBRIDGE-ZINC00125662

 MMsINC code: MMs02136244
Type: Neutral
Formula: C10H14O6S3
SMILES:   s1c(S(=O)(=O)C)c(S(=O)(=O)C(C)C)cc1C(OC)=O
InChI:   InChI=1/C10H14O6S3/c1-6(2)19(14,15)8-5-7(9(11)16-3)17-10(8)18(4,12)13/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.414 g/mol  logS: -2.82034  SlogP: 1.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873859  Sterimol/B1: 2.11966  Sterimol/B2: 3.21639  Sterimol/B3: 4.58786
  Sterimol/B4: 8.02116  Sterimol/L: 14.0292 
 
 Surface and Volume Properties
  Accessible surface: 491.131  Positive charged surface: 265.672  Negative charged surface: 225.458  Volume: 254.5
  Hydrophobic surface: 317.269  Hydrophilic surface: 173.862
 
 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.