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ASINEX-ZINC04168587

 MMsINC code: MMs00313847
Type: Neutral
Formula: C21H18FN3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)C(C)C)c1ccc(F)cc1
InChI:   InChI=1/C21H18FN3S/c1-13(2)15-7-10-18-17(12-15)20(19-4-3-11-26-19)24-25-21(23-18)14-5-8-16(22)9-6-14/h3-13H,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.46 g/mol  logS: -7.48399  SlogP: 5.4445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745382  Sterimol/B1: 2.42133  Sterimol/B2: 2.52004  Sterimol/B3: 4.79318
  Sterimol/B4: 9.57616  Sterimol/L: 16.6535 
 
 Surface and Volume Properties
  Accessible surface: 614.082  Positive charged surface: 329.216  Negative charged surface: 284.866  Volume: 343.375
  Hydrophobic surface: 526.868  Hydrophilic surface: 87.214
 
 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.