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ENAMINE-ZINC03244314

 MMsINC code: MMs01326638
Type: Neutral
Formula: C20H20N4O2S
SMILES:   S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ncnc2c1cccc2
InChI:   InChI=1/C20H20N4O2S/c25-19(13-27-20-17-3-1-2-4-18(17)21-14-22-20)23-15-5-7-16(8-6-15)24-9-11-26-12-10-24/h1-8,14H,9-13H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -5.6824  SlogP: 3.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177246  Sterimol/B1: 2.53313  Sterimol/B2: 2.71275  Sterimol/B3: 3.78212
  Sterimol/B4: 7.11681  Sterimol/L: 21.017 
 
 Surface and Volume Properties
  Accessible surface: 643.683  Positive charged surface: 440.99  Negative charged surface: 197.499  Volume: 352.75
  Hydrophobic surface: 484.221  Hydrophilic surface: 159.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.