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PUBCHEM-ZINC04095954

 MMsINC code: MMs03089641
Type: Ionized
Formula: C3H4O6S-2
SMILES:   S(OC(C(=O)[O-])C)(=O)(=O)[O-]
InChI:   InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.125 g/mol  logS: -0.52067  SlogP: -2.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203094  Sterimol/B1: 2.25456  Sterimol/B2: 2.67858  Sterimol/B3: 3.14924
  Sterimol/B4: 5.16555  Sterimol/L: 8.74892 
 
 Surface and Volume Properties
  Accessible surface: 294.256  Positive charged surface: 85.9703  Negative charged surface: 208.286  Volume: 112.5
  Hydrophobic surface: 61.1767  Hydrophilic surface: 233.0793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 5  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03089640
PUBCHEM-ZINC04095954