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FDA-ZINC03831484

 MMsINC code: MMs01727383
Type: Neutral
Formula: C20H10Br4O10S2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 794.038 g/mol  logS: -9.16261  SlogP: 4.2836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228072  Sterimol/B1: 4.07199  Sterimol/B2: 4.50237  Sterimol/B3: 6.43825
  Sterimol/B4: 9.57598  Sterimol/L: 14.5326 
 
 Surface and Volume Properties
  Accessible surface: 736.426  Positive charged surface: 221.168  Negative charged surface: 515.259  Volume: 460.75
  Hydrophobic surface: 385.05  Hydrophilic surface: 351.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01727384
FDA-ZINC03831484