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IBS-ZINC02440670

 MMsINC code: MMs01865324
Type: Neutral
Formula: C22H18Cl2N4O2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1nc2c(nc1NCCc1ccccc1)cccc2
InChI:   InChI=1/C22H18Cl2N4O2S/c23-16-10-11-17(24)20(14-16)31(29,30)28-22-21(25-13-12-15-6-2-1-3-7-15)26-18-8-4-5-9-19(18)27-22/h1-11,14H,12-13H2,(H,25,26)(H,27,28)

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Potential Energy
Epot(MMFF94)=83.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.384 g/mol  logS: -6.06285  SlogP: 5.39197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962635  Sterimol/B1: 3.52717  Sterimol/B2: 5.35571  Sterimol/B3: 5.85668
  Sterimol/B4: 7.02597  Sterimol/L: 18.8788 
 
 Surface and Volume Properties
  Accessible surface: 704.239  Positive charged surface: 331.281  Negative charged surface: 372.958  Volume: 402.25
  Hydrophobic surface: 592.904  Hydrophilic surface: 111.335
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.