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ENAMINE-ZINC03272526

 MMsINC code: MMs01343383
Type: Neutral
Formula: C21H24ClN3O5S
SMILES:   Clc1ccc(nc1)NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C21H24ClN3O5S/c22-17-7-10-19(23-14-17)24-20(26)15-30-21(27)11-6-16-4-8-18(9-5-16)31(28,29)25-12-2-1-3-13-25/h4-5,7-10,14H,1-3,6,11-13,15H2,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.958 g/mol  logS: -4.16155  SlogP: 3.02407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0254904  Sterimol/B1: 2.49723  Sterimol/B2: 3.95071  Sterimol/B3: 4.88563
  Sterimol/B4: 4.95352  Sterimol/L: 25.5696 
 
 Surface and Volume Properties
  Accessible surface: 754.946  Positive charged surface: 457.74  Negative charged surface: 297.207  Volume: 409.5
  Hydrophobic surface: 598.013  Hydrophilic surface: 156.933
 
 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.