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PUBCHEM-ZINC02178559

 MMsINC code: MMs02881710
Type: Neutral
Formula: C24H29ClN2O3S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C24H29ClN2O3S/c1-19-11-13-22(14-12-19)31(29,30)27(17-21-9-5-6-10-23(21)25)18-24(28)26-16-15-20-7-3-2-4-8-20/h5-7,9-14H,2-4,8,15-18H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.026 g/mol  logS: -6.41447  SlogP: 5.11242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722288  Sterimol/B1: 2.46682  Sterimol/B2: 2.98703  Sterimol/B3: 4.91866
  Sterimol/B4: 11.9046  Sterimol/L: 18.1236 
 
 Surface and Volume Properties
  Accessible surface: 735.197  Positive charged surface: 459.01  Negative charged surface: 276.187  Volume: 435.25
  Hydrophobic surface: 650.727  Hydrophilic surface: 84.47
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.