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ENAMINE-ZINC03244846

 MMsINC code: MMs01326993
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(CC(=O)NCCc1cc(OCC)c(OCC)cc1)c1ncnc2c1cccc2
InChI:   InChI=1/C22H25N3O3S/c1-3-27-19-10-9-16(13-20(19)28-4-2)11-12-23-21(26)14-29-22-17-7-5-6-8-18(17)24-15-25-22/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -6.2242  SlogP: 3.87817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485105  Sterimol/B1: 2.49354  Sterimol/B2: 3.84974  Sterimol/B3: 5.88824
  Sterimol/B4: 8.57442  Sterimol/L: 23.0102 
 
 Surface and Volume Properties
  Accessible surface: 756.334  Positive charged surface: 512.942  Negative charged surface: 237.912  Volume: 396.875
  Hydrophobic surface: 553.93  Hydrophilic surface: 202.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.