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PUBCHEM-ZINC06973627

MMsINC code: MMs03907909

Type: Neutral
Formula: C25H27N3O6S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)NCc1ccc(OC)cc1)c1c
cccc1
InChI:   InChI=1/C25H27N3O6S2/c1-34-21-14-12-20(13-15-21)18-26-25(29)24-19-27(35(30,31)22-8-4-2-5-9-22)16-17-28(24)36(32,33)23-10-6-3-7-11-23/h2-15,24H,16-19H2,1H3,(H,26,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.638 g/mol  logS: -5.14603  SlogP: 2.3418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106155  Sterimol/B1: 3.62918  Sterimol/B2: 4.67462  Sterimol/B3: 4.92727
  Sterimol/B4: 8.94743  Sterimol/L: 20.3405 
 
 Surface and Volume Properties
  Accessible surface: 777.857  Positive charged surface: 459.33  Negative charged surface: 318.527  Volume: 462
  Hydrophobic surface: 647.154  Hydrophilic surface: 130.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.