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PUBCHEM-ZINC01146724

 MMsINC code: MMs02779006
Type: Neutral
Formula: C23H23ClN2O5S
SMILES:   Clc1cc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c(OC)cc1
InChI:   InChI=1/C23H23ClN2O5S/c1-30-22-12-7-18(24)15-21(22)26-23(27)16-31-19-8-10-20(11-9-19)32(28,29)25-14-13-17-5-3-2-4-6-17/h2-12,15,25H,13-14,16H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.965 g/mol  logS: -5.88371  SlogP: 3.88707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345266  Sterimol/B1: 3.24286  Sterimol/B2: 3.41421  Sterimol/B3: 4.49674
  Sterimol/B4: 9.76648  Sterimol/L: 19.7729 
 
 Surface and Volume Properties
  Accessible surface: 780.349  Positive charged surface: 432.757  Negative charged surface: 347.593  Volume: 423
  Hydrophobic surface: 640.917  Hydrophilic surface: 139.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.