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ASINEX-ZINC01327921

 MMsINC code: MMs00235978
Type: Neutral
Formula: C12H13FN2OS
SMILES:   S1CCCN=C1N(C(=O)C)c1ccc(F)cc1
InChI:   InChI=1/C12H13FN2OS/c1-9(16)15(12-14-7-2-8-17-12)11-5-3-10(13)4-6-11/h3-6H,2,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.313 g/mol  logS: -3.66385  SlogP: 2.6715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15302  Sterimol/B1: 2.50037  Sterimol/B2: 3.38633  Sterimol/B3: 3.45789
  Sterimol/B4: 7.03  Sterimol/L: 12.4403 
 
 Surface and Volume Properties
  Accessible surface: 446.818  Positive charged surface: 266.952  Negative charged surface: 179.866  Volume: 226.375
  Hydrophobic surface: 379.336  Hydrophilic surface: 67.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.