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PUBCHEM-ZINC00922984

 MMsINC code: MMs02743139
Type: Neutral
Formula: C22H28N2O5S2
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)NCC2OCCc3c2cccc3)cc1
InChI:   InChI=1/C22H28N2O5S2/c25-30(26,23-17-22-21-8-4-3-7-18(21)13-16-29-22)19-9-11-20(12-10-19)31(27,28)24-14-5-1-2-6-15-24/h3-4,7-12,22-23H,1-2,5-6,13-17H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.607 g/mol  logS: -4.18675  SlogP: 2.93907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728804  Sterimol/B1: 2.47626  Sterimol/B2: 4.27261  Sterimol/B3: 5.21965
  Sterimol/B4: 8.48622  Sterimol/L: 18.6546 
 
 Surface and Volume Properties
  Accessible surface: 716.79  Positive charged surface: 432.787  Negative charged surface: 284.003  Volume: 414.5
  Hydrophobic surface: 582.908  Hydrophilic surface: 133.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.