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NCID-ZINC04900833

MMsINC code: MMs02415257

Type: Ionized
Formula: C20H10O11S2-2
SMILES:   S(=O)(=O)([O-])c1c(Oc2ccccc2)cc2c(c1S(=O)(=O)[O-])C(=O)c1c(C
2=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)/p-2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.421 g/mol  logS: -5.18699  SlogP: 1.4737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785488  Sterimol/B1: 3.25082  Sterimol/B2: 3.38552  Sterimol/B3: 4.48547
  Sterimol/B4: 8.52  Sterimol/L: 15.3723 
 
 Surface and Volume Properties
  Accessible surface: 603.962  Positive charged surface: 238.757  Negative charged surface: 365.204  Volume: 359.625
  Hydrophobic surface: 321.677  Hydrophilic surface: 282.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs02415256
NCID-ZINC04900833