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ASINEX-ZINC04161493

MMsINC code: MMs00312718

Type: Neutral
Formula: C17H17FN4O3S
SMILES:   S(CC(=O)Nc1ccccc1F)c1nnc(n1CCOC)-c1occc1
InChI:   InChI=1/C17H17FN4O3S/c1-24-10-8-22-16(14-7-4-9-25-14)20-21-17(22)26-11-15(23)19-13-6-3-2-5-12(13)18/h2-7,9H,8,10-11H2,1H3,(H,19,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -6.18769  SlogP: 3.3208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144434  Sterimol/B1: 2.36468  Sterimol/B2: 2.41175  Sterimol/B3: 3.5329
  Sterimol/B4: 9.31188  Sterimol/L: 19.4235 
 
 Surface and Volume Properties
  Accessible surface: 640.861  Positive charged surface: 384.04  Negative charged surface: 256.821  Volume: 334.875
  Hydrophobic surface: 521.693  Hydrophilic surface: 119.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.