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ENAMINE-ZINC05213060

 MMsINC code: MMs01598939
Type: Neutral
Formula: C22H22N2O3S
SMILES:   s1c2c(nc1CCCC(OCC(=O)Nc1cc3CCCc3cc1)=O)cccc2
InChI:   InChI=1/C22H22N2O3S/c25-20(23-17-12-11-15-5-3-6-16(15)13-17)14-27-22(26)10-4-9-21-24-18-7-1-2-8-19(18)28-21/h1-2,7-8,11-13H,3-6,9-10,14H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.78615  SlogP: 4.28951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184011  Sterimol/B1: 2.62929  Sterimol/B2: 3.36733  Sterimol/B3: 4.54309
  Sterimol/B4: 5.24207  Sterimol/L: 24.6242 
 
 Surface and Volume Properties
  Accessible surface: 716.728  Positive charged surface: 450.295  Negative charged surface: 266.434  Volume: 374.625
  Hydrophobic surface: 609.732  Hydrophilic surface: 106.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.