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ASINEX-ZINC04893098

 MMsINC code: MMs00396687
Type: Neutral
Formula: C19H18FN3OS
SMILES:   S(Cc1ccc(F)cc1)C=1NC(C)=C(C(=O)N)C(N=1)c1ccccc1
InChI:   InChI=1/C19H18FN3OS/c1-12-16(18(21)24)17(14-5-3-2-4-6-14)23-19(22-12)25-11-13-7-9-15(20)10-8-13/h2-10,17H,11H2,1H3,(H2,21,24)(H,22,23)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -5.75222  SlogP: 3.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903778  Sterimol/B1: 2.26701  Sterimol/B2: 2.677  Sterimol/B3: 4.89867
  Sterimol/B4: 9.16187  Sterimol/L: 16.668 
 
 Surface and Volume Properties
  Accessible surface: 606.061  Positive charged surface: 332.35  Negative charged surface: 273.71  Volume: 330.125
  Hydrophobic surface: 459.92  Hydrophilic surface: 146.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.