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ASINEX-ZINC02627867

 MMsINC code: MMs00275867
Type: Neutral
Formula: C17H18N4O2S
SMILES:   S(CC(=O)NCc1ccccc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C17H18N4O2S/c1-12-14(8-9-23-12)16-19-20-17(21(16)2)24-11-15(22)18-10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -6.0387  SlogP: 3.41762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336147  Sterimol/B1: 2.18769  Sterimol/B2: 3.0031  Sterimol/B3: 4.47474
  Sterimol/B4: 6.99766  Sterimol/L: 20.0888 
 
 Surface and Volume Properties
  Accessible surface: 625.067  Positive charged surface: 365.161  Negative charged surface: 259.906  Volume: 323.375
  Hydrophobic surface: 489.989  Hydrophilic surface: 135.078
 
 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.