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IBS-ZINC02264977

 MMsINC code: MMs01818649
Type: Neutral
Formula: C15H12BrN3O4S3
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)cc1
InChI:   InChI=1/C15H12BrN3O4S3/c16-11-1-5-13(6-2-11)25(20,21)18-12-3-7-14(8-4-12)26(22,23)19-15-17-9-10-24-15/h1-10,18H,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.38 g/mol  logS: -5.27032  SlogP: 3.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115197  Sterimol/B1: 2.4217  Sterimol/B2: 5.07776  Sterimol/B3: 5.14073
  Sterimol/B4: 5.84288  Sterimol/L: 16.7552 
 
 Surface and Volume Properties
  Accessible surface: 609.843  Positive charged surface: 252.788  Negative charged surface: 357.055  Volume: 339.875
  Hydrophobic surface: 415.658  Hydrophilic surface: 194.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.