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NCID-ZINC01646852

 MMsINC code: MMs02287501
Type: Ionized
Formula: C12H8O6S4-2
SMILES:   S(=O)(=O)([O-])c1ccc(SSc2ccc(S(=O)(=O)[O-])cc2)cc1
InChI:   InChI=1/C12H10O6S4/c13-21(14,15)11-5-1-9(2-6-11)19-20-10-3-7-12(8-4-10)22(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.454 g/mol  logS: -5.57712  SlogP: 2.2942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0685823  Sterimol/B1: 2.097  Sterimol/B2: 4.38333  Sterimol/B3: 4.76149
  Sterimol/B4: 5.0675  Sterimol/L: 14.6943 
 
 Surface and Volume Properties
  Accessible surface: 527.266  Positive charged surface: 141.147  Negative charged surface: 386.118  Volume: 276.75
  Hydrophobic surface: 301.709  Hydrophilic surface: 225.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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:


MMs02287500
NCID-ZINC01646852