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ASINEX-ZINC00848182

 MMsINC code: MMs00191087
Type: Neutral
Formula: C15H10Br2N2O2S
SMILES:   Brc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(nc1)cccc2
InChI:   InChI=1/C15H10Br2N2O2S/c16-11-5-6-13(17)15(8-11)22(20,21)19-12-7-10-3-1-2-4-14(10)18-9-12/h1-9,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.131 g/mol  logS: -5.81604  SlogP: 4.5606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245802  Sterimol/B1: 3.78585  Sterimol/B2: 4.28099  Sterimol/B3: 5.52611
  Sterimol/B4: 5.64254  Sterimol/L: 12.3042 
 
 Surface and Volume Properties
  Accessible surface: 542.647  Positive charged surface: 197.321  Negative charged surface: 339.733  Volume: 306.25
  Hydrophobic surface: 451.432  Hydrophilic surface: 91.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.