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CHEMBRIDGE-ZINC00951803

 MMsINC code: MMs00647895
Type: Neutral
Formula: C19H14FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccccc1F)C)-c1ccccc1
InChI:   InChI=1/C19H14FN3OS/c1-12-14-11-17(18(24)21-16-10-6-5-9-15(16)20)25-19(14)23(22-12)13-7-3-2-4-8-13/h2-11H,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.405 g/mol  logS: -6.535  SlogP: 4.78682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188051  Sterimol/B1: 1.969  Sterimol/B2: 2.54664  Sterimol/B3: 3.32138
  Sterimol/B4: 9.4797  Sterimol/L: 17.9349 
 
 Surface and Volume Properties
  Accessible surface: 589.328  Positive charged surface: 282.795  Negative charged surface: 300.857  Volume: 319.375
  Hydrophobic surface: 540.779  Hydrophilic surface: 48.549
 
 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.