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ASINEX-ZINC00086624

 MMsINC code: MMs00072449
Type: Neutral
Formula: C10H9FN2S
SMILES:   s1c(cnc1N)Cc1ccc(F)cc1
InChI:   InChI=1/C10H9FN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.26 g/mol  logS: -2.82796  SlogP: 2.45517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145347  Sterimol/B1: 2.92157  Sterimol/B2: 3.14589  Sterimol/B3: 3.86588
  Sterimol/B4: 4.85787  Sterimol/L: 12.3245 
 
 Surface and Volume Properties
  Accessible surface: 390.655  Positive charged surface: 226.092  Negative charged surface: 164.563  Volume: 188.5
  Hydrophobic surface: 293.333  Hydrophilic surface: 97.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.