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ENAMINE-ZINC03311346

MMsINC code: MMs01364102

Type: Neutral
Formula: C22H24N4O2S
SMILES:   S(C/C(=N/c1ccc(OCC)cc1)/Nc1ccc(OCC)cc1)c1ncccn1
InChI:   InChI=1/C22H24N4O2S/c1-3-27-19-10-6-17(7-11-19)25-21(16-29-22-23-14-5-15-24-22)26-18-8-12-20(13-9-18)28-4-2/h5-15H,3-4,16H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -6.58112  SlogP: 5.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393997  Sterimol/B1: 2.66241  Sterimol/B2: 4.21871  Sterimol/B3: 6.07818
  Sterimol/B4: 9.434  Sterimol/L: 18.2564 
 
 Surface and Volume Properties
  Accessible surface: 736.951  Positive charged surface: 494.162  Negative charged surface: 242.789  Volume: 397.125
  Hydrophobic surface: 600.831  Hydrophilic surface: 136.12
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.