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PUBCHEM-ZINC01169812

 MMsINC code: MMs02782245
Type: Neutral
Formula: C25H26ClN3O6S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)C)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)N2C
COCC2)cc1
InChI:   InChI=1/C25H26ClN3O6S2/c1-36(31,32)29(18-19-2-6-21(26)7-3-19)23-10-4-20(5-11-23)25(30)27-22-8-12-24(13-9-22)37(33,34)28-14-16-35-17-15-28/h2-13H,14-18H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.083 g/mol  logS: -5.97566  SlogP: 3.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456666  Sterimol/B1: 2.36006  Sterimol/B2: 3.79875  Sterimol/B3: 5.5966
  Sterimol/B4: 8.39675  Sterimol/L: 21.9284 
 
 Surface and Volume Properties
  Accessible surface: 805.83  Positive charged surface: 429.395  Negative charged surface: 376.435  Volume: 477.625
  Hydrophobic surface: 629.091  Hydrophilic surface: 176.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.