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ENAMINE-ZINC03253300

 MMsINC code: MMs01331980
Type: Neutral
Formula: C20H22N6O2S
SMILES:   s1cc(nc1N1CCOCC1)CC(=O)NNC(=C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C20H22N6O2S/c1-15(16-2-4-18(5-3-16)26-7-6-21-14-26)23-24-19(27)12-17-13-29-20(22-17)25-8-10-28-11-9-25/h2-7,13-14,23H,1,8-12H2,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.502 g/mol  logS: -3.78472  SlogP: 1.99957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327836  Sterimol/B1: 2.09957  Sterimol/B2: 3.00634  Sterimol/B3: 5.25621
  Sterimol/B4: 8.55188  Sterimol/L: 21.4709 
 
 Surface and Volume Properties
  Accessible surface: 704.462  Positive charged surface: 454.864  Negative charged surface: 249.597  Volume: 381
  Hydrophobic surface: 537.884  Hydrophilic surface: 166.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.