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ENAMINE-ZINC03411635

 MMsINC code: MMs01426190
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S(CC(=O)NC(C)C)c1nnc(n1Cc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C19H22N4O2S/c1-13(2)20-17(24)12-26-19-22-21-18(16-9-10-25-14(16)3)23(19)11-15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -6.69312  SlogP: 3.77792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751302  Sterimol/B1: 1.99811  Sterimol/B2: 2.16621  Sterimol/B3: 6.16203
  Sterimol/B4: 8.49457  Sterimol/L: 18.0244 
 
 Surface and Volume Properties
  Accessible surface: 650.289  Positive charged surface: 376.957  Negative charged surface: 273.332  Volume: 357.125
  Hydrophobic surface: 489.359  Hydrophilic surface: 160.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.