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FDA-ZINC03831484

 MMsINC code: MMs01727384
Type: Ionized
Formula: C20H8Br4O10S2-2
SMILES:   Brc1c(Br)c(Br)c2c(C(OC2=O)(c2cc(S(=O)(=O)[O-])c(O)cc2)c2cc(S
(=O)(=O)[O-])c(O)cc2)c1Br
InChI:   InChI=1/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 792.022 g/mol  logS: -9.30565  SlogP: 4.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217714  Sterimol/B1: 4.00355  Sterimol/B2: 4.10839  Sterimol/B3: 6.24214
  Sterimol/B4: 9.92972  Sterimol/L: 14.712 
 
 Surface and Volume Properties
  Accessible surface: 723.727  Positive charged surface: 143.895  Negative charged surface: 579.832  Volume: 462.25
  Hydrophobic surface: 405.855  Hydrophilic surface: 317.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01727383
FDA-ZINC03831484