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ENAMINE-ZINC04246918

 MMsINC code: MMs01536917
Type: Neutral
Formula: C22H25N5O2S
SMILES:   S(C(C(=O)Nc1ccc(N2CCOCC2)cc1)C)c1nc(cn1N)-c1ccccc1
InChI:   InChI=1/C22H25N5O2S/c1-16(30-22-25-20(15-27(22)23)17-5-3-2-4-6-17)21(28)24-18-7-9-19(10-8-18)26-11-13-29-14-12-26/h2-10,15-16H,11-14,23H2,1H3,(H,24,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.541 g/mol  logS: -6.52988  SlogP: 3.2198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175589  Sterimol/B1: 2.39284  Sterimol/B2: 4.83385  Sterimol/B3: 5.19396
  Sterimol/B4: 6.24877  Sterimol/L: 22.1866 
 
 Surface and Volume Properties
  Accessible surface: 727.672  Positive charged surface: 474.059  Negative charged surface: 253.613  Volume: 401.5
  Hydrophobic surface: 528.282  Hydrophilic surface: 199.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.