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ASINEX-ZINC01335129

 MMsINC code: MMs00238380
Type: Neutral
Formula: C22H25N3O5S3
SMILES:   s1c2c(nc1C1CCN(S(=O)(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3)CC1)cccc
2
InChI:   InChI=1/C22H25N3O5S3/c26-32(27,18-4-3-5-19(16-18)33(28,29)25-12-14-30-15-13-25)24-10-8-17(9-11-24)22-23-20-6-1-2-7-21(20)31-22/h1-7,16-17H,8-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.656 g/mol  logS: -4.27672  SlogP: 2.8855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982649  Sterimol/B1: 3.34046  Sterimol/B2: 3.74287  Sterimol/B3: 5.81532
  Sterimol/B4: 8.90703  Sterimol/L: 19.5271 
 
 Surface and Volume Properties
  Accessible surface: 736.767  Positive charged surface: 447.414  Negative charged surface: 289.353  Volume: 432.25
  Hydrophobic surface: 590.309  Hydrophilic surface: 146.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.