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ASINEX-ZINC00846666

 MMsINC code: MMs00190394
Type: Neutral
Formula: C24H21N3O4S2
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc1)cccc2
InChI:   InChI=1/C24H21N3O4S2/c28-23(17-7-11-20(12-8-17)33(29,30)27-13-15-31-16-14-27)25-19-9-5-18(6-10-19)24-26-21-3-1-2-4-22(21)32-24/h1-12H,13-16H2,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.581 g/mol  logS: -6.93068  SlogP: 4.2365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190131  Sterimol/B1: 3.24506  Sterimol/B2: 3.34771  Sterimol/B3: 4.80002
  Sterimol/B4: 5.28596  Sterimol/L: 24.307 
 
 Surface and Volume Properties
  Accessible surface: 743.488  Positive charged surface: 424.254  Negative charged surface: 319.234  Volume: 422
  Hydrophobic surface: 615.769  Hydrophilic surface: 127.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.