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ASINEX-ZINC04895172

 MMsINC code: MMs00397578
Type: Neutral
Formula: C20H20FN3OS
SMILES:   S(CC(=O)NCCC)c1nc(nc2c1ccc(c2)C)-c1ccc(F)cc1
InChI:   InChI=1/C20H20FN3OS/c1-3-10-22-18(25)12-26-20-16-9-4-13(2)11-17(16)23-19(24-20)14-5-7-15(21)8-6-14/h4-9,11H,3,10,12H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.464 g/mol  logS: -7.62319  SlogP: 4.36262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00857001  Sterimol/B1: 2.37542  Sterimol/B2: 2.51322  Sterimol/B3: 4.98369
  Sterimol/B4: 9.146  Sterimol/L: 18.69 
 
 Surface and Volume Properties
  Accessible surface: 652.615  Positive charged surface: 381.272  Negative charged surface: 261.104  Volume: 349
  Hydrophobic surface: 521.136  Hydrophilic surface: 131.479
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.