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ENAMINE-ZINC03390216

 MMsINC code: MMs01413099
Type: Neutral
Formula: C18H16N4O2S
SMILES:   S(CC(=O)NC(=O)NCc1ccccc1)c1ncnc2c1cccc2
InChI:   InChI=1/C18H16N4O2S/c23-16(22-18(24)19-10-13-6-2-1-3-7-13)11-25-17-14-8-4-5-9-15(14)20-12-21-17/h1-9,12H,10-11H2,(H2,19,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -5.63608  SlogP: 3.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204766  Sterimol/B1: 3.61721  Sterimol/B2: 3.61766  Sterimol/B3: 4.00259
  Sterimol/B4: 5.17952  Sterimol/L: 21.2061 
 
 Surface and Volume Properties
  Accessible surface: 629.904  Positive charged surface: 372.96  Negative charged surface: 250.98  Volume: 324.375
  Hydrophobic surface: 429.941  Hydrophilic surface: 199.963
 
 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.