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PUBCHEM-ZINC05761577

 MMsINC code: MMs03374873
Type: Ionized
Formula: C16H18O6S2-2
SMILES:   S(=O)(=O)([O-])c1c2c(c(cc1)C(C)C)c(ccc2S(=O)(=O)[O-])C(C)C
InChI:   InChI=1/C16H20O6S2/c1-9(2)11-5-7-13(23(17,18)19)16-14(24(20,21)22)8-6-12(10(3)4)15(11)16/h5-10H,1-4H3,(H,17,18,19)(H,20,21,22)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.446 g/mol  logS: -6.51466  SlogP: 2.8948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262167  Sterimol/B1: 2.51164  Sterimol/B2: 2.72971  Sterimol/B3: 6.22558
  Sterimol/B4: 7.36338  Sterimol/L: 11.9768 
 
 Surface and Volume Properties
  Accessible surface: 537.117  Positive charged surface: 250.956  Negative charged surface: 282.69  Volume: 313
  Hydrophobic surface: 285.828  Hydrophilic surface: 251.289
 
 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:


MMs03374872
PUBCHEM-ZINC05761577