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NCID-ZINC01764301

 MMsINC code: MMs02368922
Type: Ionized
Formula: C6H8O4S-2
SMILES:   S(C(C(=O)[O-])C)C(C(=O)[O-])C
InChI:   InChI=1/C6H10O4S/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.192 g/mol  logS: -1.74942  SlogP: -2.0036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23672  Sterimol/B1: 2.55627  Sterimol/B2: 2.93463  Sterimol/B3: 4.19576
  Sterimol/B4: 4.81382  Sterimol/L: 9.97036 
 
 Surface and Volume Properties
  Accessible surface: 340.293  Positive charged surface: 152.607  Negative charged surface: 187.687  Volume: 148.625
  Hydrophobic surface: 122.112  Hydrophilic surface: 218.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02368921
NCID-ZINC01764301