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ASINEX-ZINC00201397

 MMsINC code: MMs00091279
Type: Neutral
Formula: C18H12FN3OS
SMILES:   s1cccc1-c1nc2n(C=CC=C2)c1NC(=O)c1ccccc1F
InChI:   InChI=1/C18H12FN3OS/c19-13-7-2-1-6-12(13)18(23)21-17-16(14-8-5-11-24-14)20-15-9-3-4-10-22(15)17/h1-11H,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.378 g/mol  logS: -5.20968  SlogP: 4.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301654  Sterimol/B1: 2.097  Sterimol/B2: 3.94984  Sterimol/B3: 5.77731
  Sterimol/B4: 7.49324  Sterimol/L: 14.0801 
 
 Surface and Volume Properties
  Accessible surface: 542.854  Positive charged surface: 256.965  Negative charged surface: 285.889  Volume: 297.625
  Hydrophobic surface: 502.502  Hydrophilic surface: 40.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.