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ASINEX-ZINC01327925

 MMsINC code: MMs00235981
Type: Neutral
Formula: C12H13FN2OS
SMILES:   S1CCCN=C1N(C(=O)C)c1ccccc1F
InChI:   InChI=1/C12H13FN2OS/c1-9(16)15(12-14-7-4-8-17-12)11-6-3-2-5-10(11)13/h2-3,5-6H,4,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6057 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: 0.146922  Sterimol/B1: 2.56928  Sterimol/B2: 3.5193  Sterimol/B3: 3.96866
  Sterimol/B4: 7.60431  Sterimol/L: 12.308 
 
 Surface and Volume Properties
  Accessible surface: 439.528  Positive charged surface: 266.334  Negative charged surface: 173.194  Volume: 227.375
  Hydrophobic surface: 379.817  Hydrophilic surface: 59.711
 
 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.