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IBS-ZINC02416339

 MMsINC code: MMs01856925
Type: Neutral
Formula: C22H14Cl2N6O2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)c1c2nc3c(nc2n(\N=C\c2ncccc2)c1N)cccc3
InChI:   InChI=1/C22H14Cl2N6O2S/c23-13-8-9-15(24)18(11-13)33(31,32)20-19-22(29-17-7-2-1-6-16(17)28-19)30(21(20)25)27-12-14-5-3-4-10-26-14/h1-12H,25H2/b27-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.366 g/mol  logS: -6.9136  SlogP: 4.5835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131891  Sterimol/B1: 2.7832  Sterimol/B2: 3.92449  Sterimol/B3: 4.90348
  Sterimol/B4: 13.2019  Sterimol/L: 15.835 
 
 Surface and Volume Properties
  Accessible surface: 701.934  Positive charged surface: 335.559  Negative charged surface: 366.375  Volume: 407.625
  Hydrophobic surface: 550.063  Hydrophilic surface: 151.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.