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ASINEX-ZINC00869729

 MMsINC code: MMs00201124
Type: Neutral
Formula: C12H11BrN2O4S2
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1
InChI:   InChI=1/C12H11BrN2O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,(H2,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.266 g/mol  logS: -4.36372  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148337  Sterimol/B1: 2.44316  Sterimol/B2: 3.8883  Sterimol/B3: 5.25002
  Sterimol/B4: 6.8486  Sterimol/L: 14.0867 
 
 Surface and Volume Properties
  Accessible surface: 529.492  Positive charged surface: 208.401  Negative charged surface: 321.091  Volume: 278.5
  Hydrophobic surface: 316.134  Hydrophilic surface: 213.358
 
 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


MMs00201125
ASINEX-ZINC00869729