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ENAMINE-ZINC03252942

 MMsINC code: MMs01331792
Type: Neutral
Formula: C18H18N4OS
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1ncnc2c1cccc2
InChI:   InChI=1/C18H18N4OS/c1-22(2)14-9-7-13(8-10-14)21-17(23)11-24-18-15-5-3-4-6-16(15)19-12-20-18/h3-10,12H,11H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -5.39092  SlogP: 3.4266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119278  Sterimol/B1: 2.27861  Sterimol/B2: 2.89734  Sterimol/B3: 3.56269
  Sterimol/B4: 6.77388  Sterimol/L: 19.979 
 
 Surface and Volume Properties
  Accessible surface: 604.601  Positive charged surface: 412.775  Negative charged surface: 186.432  Volume: 323
  Hydrophobic surface: 467.1  Hydrophilic surface: 137.501
 
 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.