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CHEMDIV-ZINC06743691

MMsINC code: MMs01008388

Type: Neutral
Formula: C20H16FN3S
SMILES:   s1cccc1C1=NC(=Nc2cc(ccc2N1)CC)c1ccc(F)cc1
InChI:   InChI=1/C20H16FN3S/c1-2-13-5-10-16-17(12-13)23-19(14-6-8-15(21)9-7-14)24-20(22-16)18-4-3-11-25-18/h3-12H,2H2,1H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.4826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.433 g/mol  logS: -6.96877  SlogP: 5.40017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181193  Sterimol/B1: 2.03481  Sterimol/B2: 3.44208  Sterimol/B3: 6.74349
  Sterimol/B4: 7.30526  Sterimol/L: 15.3232 
 
 Surface and Volume Properties
  Accessible surface: 585.442  Positive charged surface: 293.983  Negative charged surface: 291.459  Volume: 327.625
  Hydrophobic surface: 532.434  Hydrophilic surface: 53.008
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.