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ASINEX-ZINC00836009

 MMsINC code: MMs00186670
Type: Neutral
Formula: C16H12BrN3O3S2
SMILES:   Brc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H12BrN3O3S2/c17-14-4-2-1-3-13(14)15(21)19-11-5-7-12(8-6-11)25(22,23)20-16-18-9-10-24-16/h1-10H,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.326 g/mol  logS: -5.57847  SlogP: 3.9587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035193  Sterimol/B1: 3.2472  Sterimol/B2: 3.25801  Sterimol/B3: 3.81692
  Sterimol/B4: 6.94014  Sterimol/L: 17.081 
 
 Surface and Volume Properties
  Accessible surface: 592.999  Positive charged surface: 269.138  Negative charged surface: 323.861  Volume: 328.375
  Hydrophobic surface: 456.339  Hydrophilic surface: 136.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.