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NCID-ZINC04900833

 MMsINC code: MMs02415256
Type: Neutral
Formula: C20H12O11S2
SMILES:   S(O)(=O)(=O)c1c(Oc2ccccc2)cc2c(c1S(O)(=O)=O)C(=O)c1c(C2=O)c(
O)ccc1O
InChI:   InChI=1/C20H12O11S2/c21-11-6-7-12(22)16-15(11)17(23)10-8-13(31-9-4-2-1-3-5-9)19(32(25,26)27)20(33(28,29)30)14(10)18(16)24/h1-8,21-22H,(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)=125.347 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: 0.0629238  Sterimol/B1: 2.9408  Sterimol/B2: 3.47088  Sterimol/B3: 4.90932
  Sterimol/B4: 8.16582  Sterimol/L: 16.7047 
 
 Surface and Volume Properties
  Accessible surface: 613.229  Positive charged surface: 319.439  Negative charged surface: 293.79  Volume: 358.875
  Hydrophobic surface: 326.59  Hydrophilic surface: 286.639
 
 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


MMs02415257
NCID-ZINC04900833