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PUBCHEM-ZINC02815610

 MMsINC code: MMs02932068
Type: Neutral
Formula: C24H25ClN2O3S
SMILES:   Clc1cc(ccc1)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C24H25ClN2O3S/c1-19-10-12-23(13-11-19)31(29,30)27(17-21-8-5-9-22(25)16-21)18-24(28)26-15-14-20-6-3-2-4-7-20/h2-13,16H,14-15,17-18H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.994 g/mol  logS: -6.27649  SlogP: 4.46459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070159  Sterimol/B1: 2.42013  Sterimol/B2: 3.11741  Sterimol/B3: 5.08421
  Sterimol/B4: 11.7048  Sterimol/L: 19.8519 
 
 Surface and Volume Properties
  Accessible surface: 745.323  Positive charged surface: 395.065  Negative charged surface: 350.259  Volume: 426.625
  Hydrophobic surface: 661.28  Hydrophilic surface: 84.043
 
 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.