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NCID-ZINC05542903

 MMsINC code: MMs02472838
Type: Neutral
Formula: C20H12O11S2
SMILES:   S(O)(=O)(=O)c1cc(Oc2cc(O)c3c(c2O)C(=O)c2c(cccc2)C3=O)ccc1S(O
)(=O)=O
InChI:   InChI=1/C20H12O11S2/c21-12-8-13(31-9-5-6-14(32(25,26)27)15(7-9)33(28,29)30)20(24)17-16(12)18(22)10-3-1-2-4-11(10)19(17)23/h1-8,21,24H,(H,25,26,27)(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.437 g/mol  logS: -5.04395  SlogP: 1.0275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552603  Sterimol/B1: 3.56882  Sterimol/B2: 3.98893  Sterimol/B3: 4.36806
  Sterimol/B4: 5.37457  Sterimol/L: 18.7652 
 
 Surface and Volume Properties
  Accessible surface: 645.68  Positive charged surface: 314.738  Negative charged surface: 330.942  Volume: 361.375
  Hydrophobic surface: 296.7  Hydrophilic surface: 348.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02472839
NCID-ZINC05542903