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ENAMINE-ZINC04221396

 MMsINC code: MMs01536529
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(CC(=O)NCCOC)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C14H17N3O2S/c1-10-16-12-6-4-3-5-11(12)14(17-10)20-9-13(18)15-7-8-19-2/h3-6H,7-9H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -3.77458  SlogP: 1.79292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016783  Sterimol/B1: 2.05384  Sterimol/B2: 2.53707  Sterimol/B3: 3.39632
  Sterimol/B4: 8.15695  Sterimol/L: 17.8663 
 
 Surface and Volume Properties
  Accessible surface: 561.688  Positive charged surface: 390.739  Negative charged surface: 165.638  Volume: 277.125
  Hydrophobic surface: 443.484  Hydrophilic surface: 118.204
 
 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.