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PUBCHEM-ZINC05193439

 MMsINC code: MMs03222627
Type: Neutral
Formula: C22H40N2O2S
SMILES:   S(=O)(=O)(N(CC(CCCC)CC)CC(CCCC)CC)c1cc(N)ccc1
InChI:   InChI=1/C22H40N2O2S/c1-5-9-12-19(7-3)17-24(18-20(8-4)13-10-6-2)27(25,26)22-15-11-14-21(23)16-22/h11,14-16,19-20H,5-10,12-13,17-18,23H2,1-4H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.64 g/mol  logS: -6.60258  SlogP: 5.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225008  Sterimol/B1: 2.33702  Sterimol/B2: 4.61462  Sterimol/B3: 4.86809
  Sterimol/B4: 11.1339  Sterimol/L: 14.096 
 
 Surface and Volume Properties
  Accessible surface: 694.789  Positive charged surface: 484.574  Negative charged surface: 210.215  Volume: 418.25
  Hydrophobic surface: 518.824  Hydrophilic surface: 175.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.