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ASINEX-ZINC04385324

 MMsINC code: MMs00330030
Type: Neutral
Formula: C16H17FN4O3S
SMILES:   S(CC(=O)Nc1cc(F)ccc1C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C16H17FN4O3S/c1-3-24-15(23)11-7-19-16(21-14(11)18)25-8-13(22)20-12-6-10(17)5-4-9(12)2/h4-7H,3,8H2,1-2H3,(H,20,22)(H2,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -5.10384  SlogP: 2.41382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135494  Sterimol/B1: 2.09955  Sterimol/B2: 2.47881  Sterimol/B3: 3.50081
  Sterimol/B4: 8.08065  Sterimol/L: 19.9009 
 
 Surface and Volume Properties
  Accessible surface: 627.134  Positive charged surface: 400.263  Negative charged surface: 226.872  Volume: 318
  Hydrophobic surface: 408.273  Hydrophilic surface: 218.861
 
 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.