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PUBCHEM-ZINC01339870

 MMsINC code: MMs02797855
Type: Neutral
Formula: C24H19FN2OS
SMILES:   S(CC(=O)Nc1ccccc1F)c1nc2c(cc1Cc1ccccc1)cccc2
InChI:   InChI=1/C24H19FN2OS/c25-20-11-5-7-13-22(20)26-23(28)16-29-24-19(14-17-8-2-1-3-9-17)15-18-10-4-6-12-21(18)27-24/h1-13,15H,14,16H2,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.493 g/mol  logS: -7.40042  SlogP: 5.69547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632866  Sterimol/B1: 2.19899  Sterimol/B2: 2.29502  Sterimol/B3: 5.29717
  Sterimol/B4: 11.2017  Sterimol/L: 17.5269 
 
 Surface and Volume Properties
  Accessible surface: 675.728  Positive charged surface: 370.931  Negative charged surface: 299.389  Volume: 378.125
  Hydrophobic surface: 607.976  Hydrophilic surface: 67.752
 
 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.