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ASINEX-ZINC01329720

 MMsINC code: MMs00236804
Type: Neutral
Formula: C23H21FN4OS
SMILES:   S(CC(=O)NCc1ccc(F)cc1)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H21FN4OS/c1-14-9-19-20(10-15(14)2)28-23(27-19)17-5-8-22(26-12-17)30-13-21(29)25-11-16-3-6-18(24)7-4-16/h3-10,12H,11,13H2,1-2H3,(H,25,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.512 g/mol  logS: -7.74805  SlogP: 5.05574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141631  Sterimol/B1: 2.59204  Sterimol/B2: 3.61459  Sterimol/B3: 3.624
  Sterimol/B4: 8.51736  Sterimol/L: 22.5227 
 
 Surface and Volume Properties
  Accessible surface: 731.229  Positive charged surface: 428.282  Negative charged surface: 302.947  Volume: 393.75
  Hydrophobic surface: 599.812  Hydrophilic surface: 131.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.