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ALFAAESAR-ZINC01753102

 MMsINC code: MMs00022132
Type: Ionized
Formula: C6H8O4S2-2
SMILES:   S(CC(=O)[O-])CCSCC(=O)[O-]
InChI:   InChI=1/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(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)=51.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.258 g/mol  logS: -2.08688  SlogP: -2.0474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499352  Sterimol/B1: 2.58697  Sterimol/B2: 2.95411  Sterimol/B3: 2.95445
  Sterimol/B4: 3.35537  Sterimol/L: 13.9933 
 
 Surface and Volume Properties
  Accessible surface: 400.49  Positive charged surface: 168.273  Negative charged surface: 232.218  Volume: 168.875
  Hydrophobic surface: 144.202  Hydrophilic surface: 256.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00022131
ALFAAESAR-ZINC01753102