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ENAMINE-ZINC03289602

 MMsINC code: MMs01352520
Type: Neutral
Formula: C22H23N3O4S2
SMILES:   s1cc(nc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)-c1ccccc1
InChI:   InChI=1/C22H23N3O4S2/c26-21(24-22-23-20(16-30-22)18-4-2-1-3-5-18)11-8-17-6-9-19(10-7-17)31(27,28)25-12-14-29-15-13-25/h1-7,9-10,16H,8,11-15H2,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.575 g/mol  logS: -5.36985  SlogP: 3.40227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249757  Sterimol/B1: 3.37736  Sterimol/B2: 3.61577  Sterimol/B3: 3.6225
  Sterimol/B4: 5.52823  Sterimol/L: 24.2205 
 
 Surface and Volume Properties
  Accessible surface: 736.224  Positive charged surface: 437.708  Negative charged surface: 298.516  Volume: 408.375
  Hydrophobic surface: 604.259  Hydrophilic surface: 131.965
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.