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PUBCHEM-ZINC01118944

MMsINC code: MMs02773728

Type: Neutral
Formula: C25H28ClN3O5S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)C)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)N(C
C)CC)cc1
InChI:   InChI=1/C25H28ClN3O5S2/c1-4-28(5-2)36(33,34)24-16-12-22(13-17-24)27-25(30)20-8-14-23(15-9-20)29(35(3,31)32)18-19-6-10-21(26)11-7-19/h6-17H,4-5,18H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.1 g/mol  logS: -6.3386  SlogP: 4.8554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567432  Sterimol/B1: 2.31102  Sterimol/B2: 4.28048  Sterimol/B3: 6.1519
  Sterimol/B4: 7.45442  Sterimol/L: 21.3257 
 
 Surface and Volume Properties
  Accessible surface: 800.548  Positive charged surface: 406.033  Negative charged surface: 394.515  Volume: 485
  Hydrophobic surface: 598.87  Hydrophilic surface: 201.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.