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PUBCHEM-ZINC06892378

 MMsINC code: MMs03893271
Type: Ionized
Formula: C22H26NO4S-
SMILES:   S1CC(NC1c1cc(OCC)c(OCc2c(cc(cc2C)C)C)cc1)C(=O)[O-]
InChI:   InChI=1/C22H27NO4S/c1-5-26-20-10-16(21-23-18(12-28-21)22(24)25)6-7-19(20)27-11-17-14(3)8-13(2)9-15(17)4/h6-10,18,21,23H,5,11-12H2,1-4H3,(H,24,25)/p-1/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -6.02075  SlogP: 3.40496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938732  Sterimol/B1: 2.51775  Sterimol/B2: 4.68879  Sterimol/B3: 5.02292
  Sterimol/B4: 9.46419  Sterimol/L: 19.5119 
 
 Surface and Volume Properties
  Accessible surface: 713.205  Positive charged surface: 436.307  Negative charged surface: 276.898  Volume: 389.625
  Hydrophobic surface: 535.967  Hydrophilic surface: 177.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03893270
PUBCHEM-ZINC06892378