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PUBCHEM-ZINC05113894

 MMsINC code: MMs03201989
Type: Ionized
Formula: C6H8O4S2-2
SMILES:   SC(CCC(S)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H10O4S2/c7-5(8)3(11)1-2-4(12)6(9)10/h3-4,11-12H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.258 g/mol  logS: -2.48358  SlogP: -2.1368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140339  Sterimol/B1: 3.10255  Sterimol/B2: 3.15998  Sterimol/B3: 3.69187
  Sterimol/B4: 3.95348  Sterimol/L: 11.3782 
 
 Surface and Volume Properties
  Accessible surface: 368.671  Positive charged surface: 130.271  Negative charged surface: 238.4  Volume: 166.5
  Hydrophobic surface: 105.014  Hydrophilic surface: 263.657
 
 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:


MMs03201988
PUBCHEM-ZINC05113894