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CHEMDIV-ZINC06752256

 MMsINC code: MMs01015416
Type: Neutral
Formula: C23H25FN4OS
SMILES:   S(Cc1ccc(F)cc1)c1nc2c(n1CC(=O)NCCC=1CCCCC=1)cncc2
InChI:   InChI=1/C23H25FN4OS/c24-19-8-6-18(7-9-19)16-30-23-27-20-11-12-25-14-21(20)28(23)15-22(29)26-13-10-17-4-2-1-3-5-17/h4,6-9,11-12,14H,1-3,5,10,13,15-16H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.26639  SlogP: 5.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614718  Sterimol/B1: 2.83584  Sterimol/B2: 4.28296  Sterimol/B3: 5.07091
  Sterimol/B4: 10.5922  Sterimol/L: 17.7668 
 
 Surface and Volume Properties
  Accessible surface: 745.565  Positive charged surface: 502.708  Negative charged surface: 242.856  Volume: 405
  Hydrophobic surface: 627.565  Hydrophilic surface: 118
 
 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.