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IBS-ZINC02307754

 MMsINC code: MMs01828743
Type: Neutral
Formula: C28H26ClN5O3S
SMILES:   Clc1ccc(S(=O)(=O)Nc2n(c3nc4c(nc3c2C(=O)NCCCC)cccc4)Cc2ccccc2
)cc1
InChI:   InChI=1/C28H26ClN5O3S/c1-2-3-17-30-28(35)24-25-27(32-23-12-8-7-11-22(23)31-25)34(18-19-9-5-4-6-10-19)26(24)33-38(36,37)21-15-13-20(29)14-16-21/h4-16,33H,2-3,17-18H2,1H3,(H,30,35)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.067 g/mol  logS: -8.21203  SlogP: 5.8833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.444658  Sterimol/B1: 6.86728  Sterimol/B2: 6.97222  Sterimol/B3: 7.35464
  Sterimol/B4: 7.4687  Sterimol/L: 16.6852 
 
 Surface and Volume Properties
  Accessible surface: 835.543  Positive charged surface: 453.715  Negative charged surface: 381.827  Volume: 495
  Hydrophobic surface: 686.87  Hydrophilic surface: 148.673
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.