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ASINEX-ZINC01453070

 MMsINC code: MMs00254856
Type: Neutral
Formula: C9H7FN2OS
SMILES:   S\1CC(=O)N/C/1=N/c1ccc(F)cc1
InChI:   InChI=1/C9H7FN2OS/c10-6-1-3-7(4-2-6)11-9-12-8(13)5-14-9/h1-4H,5H2,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.232 g/mol  logS: -3.56071  SlogP: 1.6762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468553  Sterimol/B1: 2.53073  Sterimol/B2: 2.93421  Sterimol/B3: 2.93604
  Sterimol/B4: 5.21291  Sterimol/L: 12.6809 
 
 Surface and Volume Properties
  Accessible surface: 379.122  Positive charged surface: 200.002  Negative charged surface: 179.121  Volume: 174.25
  Hydrophobic surface: 244.039  Hydrophilic surface: 135.083
 
 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.