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PUBCHEM-ZINC04460980

 MMsINC code: MMs03122459
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1c1cc(OC)c(OC)cc1)C(=O)NCCC
InChI:   InChI=1/C22H26N2O4S/c1-4-12-23-20(25)17-14-29-22(16-10-11-18(27-2)19(13-16)28-3)24(17)21(26)15-8-6-5-7-9-15/h5-11,13,17,22H,4,12,14H2,1-3H3,(H,23,25)/t17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=246.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.01668  SlogP: 3.5819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167446  Sterimol/B1: 4.64247  Sterimol/B2: 4.71582  Sterimol/B3: 5.29406
  Sterimol/B4: 5.91527  Sterimol/L: 18.0044 
 
 Surface and Volume Properties
  Accessible surface: 670.234  Positive charged surface: 469.149  Negative charged surface: 201.085  Volume: 388.75
  Hydrophobic surface: 540.198  Hydrophilic surface: 130.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.