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ASINEX-ZINC00917883

 MMsINC code: MMs00219557
Type: Neutral
Formula: C22H19BrN2O4S2
SMILES:   Brc1ccc(S(=O)(=O)N(CC2=Cc3c(NC2=O)cc(OC)cc3)Cc2sccc2)cc1
InChI:   InChI=1/C22H19BrN2O4S2/c1-29-18-7-4-15-11-16(22(26)24-21(15)12-18)13-25(14-19-3-2-10-30-19)31(27,28)20-8-5-17(23)6-9-20/h2-12H,13-14H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.44 g/mol  logS: -6.64802  SlogP: 5.0122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867187  Sterimol/B1: 3.5631  Sterimol/B2: 3.79693  Sterimol/B3: 4.50179
  Sterimol/B4: 7.39657  Sterimol/L: 18.471 
 
 Surface and Volume Properties
  Accessible surface: 656.766  Positive charged surface: 318.332  Negative charged surface: 338.434  Volume: 416.25
  Hydrophobic surface: 539.686  Hydrophilic surface: 117.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.