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IBS-ZINC02407074

 MMsINC code: MMs01853945
Type: Neutral
Formula: C21H15ClN4O4S
SMILES:   Clc1cc(S(=O)(=O)Nc2nc3c(nc2Nc2cc4OCOc4cc2)cccc3)ccc1
InChI:   InChI=1/C21H15ClN4O4S/c22-13-4-3-5-15(10-13)31(27,28)26-21-20(24-16-6-1-2-7-17(16)25-21)23-14-8-9-18-19(11-14)30-12-29-18/h1-11H,12H2,(H,23,24)(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.894 g/mol  logS: -5.27815  SlogP: 4.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127967  Sterimol/B1: 2.47627  Sterimol/B2: 4.0582  Sterimol/B3: 4.93632
  Sterimol/B4: 9.49538  Sterimol/L: 16.039 
 
 Surface and Volume Properties
  Accessible surface: 653.326  Positive charged surface: 328.491  Negative charged surface: 324.835  Volume: 376
  Hydrophobic surface: 481.699  Hydrophilic surface: 171.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.