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ASINEX-ZINC00421120

MMsINC code: MMs00133552

Type: Neutral
Formula: C16H16N4O2S
SMILES:   S(CC(OC(C)C)=O)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C16H16N4O2S/c1-11(2)22-14(21)9-23-16-13-8-19-20(15(13)17-10-18-16)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -5.44808  SlogP: 2.8592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0219218  Sterimol/B1: 2.51896  Sterimol/B2: 3.94949  Sterimol/B3: 4.41589
  Sterimol/B4: 4.92288  Sterimol/L: 19.9399 
 
 Surface and Volume Properties
  Accessible surface: 594.327  Positive charged surface: 378.731  Negative charged surface: 209.904  Volume: 305.25
  Hydrophobic surface: 424.413  Hydrophilic surface: 169.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.