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ASINEX-ZINC04898711

 MMsINC code: MMs00398788
Type: Neutral
Formula: C11H13FN2S
SMILES:   S\1CCCN(C)/C/1=N\c1ccccc1F
InChI:   InChI=1/C11H13FN2S/c1-14-7-4-8-15-11(14)13-10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3/b13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.303 g/mol  logS: -3.26918  SlogP: 2.8819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152712  Sterimol/B1: 2.28818  Sterimol/B2: 3.72808  Sterimol/B3: 4.35324
  Sterimol/B4: 5.0542  Sterimol/L: 12.0739 
 
 Surface and Volume Properties
  Accessible surface: 404.449  Positive charged surface: 249.36  Negative charged surface: 155.089  Volume: 211.125
  Hydrophobic surface: 339.392  Hydrophilic surface: 65.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.