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CHEMSTAR-ZINC00624073

 MMsINC code: MMs01075973
Type: Neutral
Formula: C23H22ClN3O3S
SMILES:   Clc1cc(NC(=O)COc2ccccc2)ccc1N1CCN(CC1)C(=O)c1sccc1
InChI:   InChI=1/C23H22ClN3O3S/c24-19-15-17(25-22(28)16-30-18-5-2-1-3-6-18)8-9-20(19)26-10-12-27(13-11-26)23(29)21-7-4-14-31-21/h1-9,14-15H,10-13,16H2,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.966 g/mol  logS: -5.88338  SlogP: 4.3814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302161  Sterimol/B1: 3.56783  Sterimol/B2: 4.00771  Sterimol/B3: 4.38392
  Sterimol/B4: 7.05903  Sterimol/L: 21.8433 
 
 Surface and Volume Properties
  Accessible surface: 735.352  Positive charged surface: 404.795  Negative charged surface: 330.557  Volume: 411.75
  Hydrophobic surface: 634.002  Hydrophilic surface: 101.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.