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ASINEX-ZINC01586444

 MMsINC code: MMs00255369
Type: Ionized
Formula: C6H8O6S-2
SMILES:   S(=O)(=O)(CCC(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C6H10O6S/c7-5(8)1-3-13(11,12)4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.960309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.19 g/mol  logS: 0.02187  SlogP: -3.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570017  Sterimol/B1: 2.87129  Sterimol/B2: 3.06979  Sterimol/B3: 3.07467
  Sterimol/B4: 3.93784  Sterimol/L: 13.6944 
 
 Surface and Volume Properties
  Accessible surface: 371.783  Positive charged surface: 159.899  Negative charged surface: 211.884  Volume: 160
  Hydrophobic surface: 118.23  Hydrophilic surface: 253.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00255368
ASINEX-ZINC01586444