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ASINEX-ZINC04161686

 MMsINC code: MMs00312905
Type: Neutral
Formula: C23H18FN3OS
SMILES:   S(CC(=O)Nc1cc(F)ccc1)c1nc(nc2c1cc(cc2)C)-c1ccccc1
InChI:   InChI=1/C23H18FN3OS/c1-15-10-11-20-19(12-15)23(27-22(26-20)16-6-3-2-4-7-16)29-14-21(28)25-18-9-5-8-17(24)13-18/h2-13H,14H2,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.481 g/mol  logS: -8.91807  SlogP: 5.47512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115272  Sterimol/B1: 1.969  Sterimol/B2: 2.64858  Sterimol/B3: 2.89822
  Sterimol/B4: 13.1028  Sterimol/L: 17.6402 
 
 Surface and Volume Properties
  Accessible surface: 680.254  Positive charged surface: 353.662  Negative charged surface: 315.683  Volume: 373.125
  Hydrophobic surface: 580.59  Hydrophilic surface: 99.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.