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MDPI-ZINC04268064

 MMsINC code: MMs02186361
Type: Ionized
Formula: C14H6O12S4-2
SMILES:   S(=O)(=O)([O-])c1c(O)c(S)c2c(c1O)C(=O)c1c(c(O)c(S(=O)(=O)[O-
])c(O)c1S)C2=O
InChI:   InChI=1/C14H8O12S4/c15-5-1-3(11(27)9(19)13(7(1)17)29(21,22)23)6(16)2-4(5)12(28)10(20)14(8(2)18)30(24,25)26/h17-20,27-28H,(H,21,22,23)(H,24,25,26)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.454 g/mol  logS: -4.71634  SlogP: -0.33  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023568  Sterimol/B1: 2.77529  Sterimol/B2: 4.01472  Sterimol/B3: 5.1226
  Sterimol/B4: 6.17648  Sterimol/L: 15.8191 
 
 Surface and Volume Properties
  Accessible surface: 553.113  Positive charged surface: 164.587  Negative charged surface: 388.527  Volume: 316.5
  Hydrophobic surface: 105.553  Hydrophilic surface: 447.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02186360
MDPI-ZINC04268064