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ASINEX-ZINC04988519

 MMsINC code: MMs00424406
Type: Neutral
Formula: C21H15FN2O2S
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccccc3F)cc(C)c1O)cccc2
InChI:   InChI=1/C21H15FN2O2S/c1-12-10-13(23-20(26)14-6-2-3-7-16(14)22)11-15(19(12)25)21-24-17-8-4-5-9-18(17)27-21/h2-11,25H,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.427 g/mol  logS: -6.81914  SlogP: 5.36872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144143  Sterimol/B1: 1.969  Sterimol/B2: 2.43313  Sterimol/B3: 2.99397
  Sterimol/B4: 10.7335  Sterimol/L: 17.8234 
 
 Surface and Volume Properties
  Accessible surface: 621.918  Positive charged surface: 334.7  Negative charged surface: 287.218  Volume: 337.875
  Hydrophobic surface: 535.804  Hydrophilic surface: 86.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.