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ASINEX-ZINC04130133

 MMsINC code: MMs00307330
Type: Neutral
Formula: C24H20FN3OS
SMILES:   S(CC(=O)Nc1ccccc1)c1nc(nc2c1cccc2CC)-c1ccc(F)cc1
InChI:   InChI=1/C24H20FN3OS/c1-2-16-7-6-10-20-22(16)27-23(17-11-13-18(25)14-12-17)28-24(20)30-15-21(29)26-19-8-4-3-5-9-19/h3-14H,2,15H2,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=94.5519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.508 g/mol  logS: -9.11984  SlogP: 5.72907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158391  Sterimol/B1: 2.03126  Sterimol/B2: 3.64236  Sterimol/B3: 5.44555
  Sterimol/B4: 9.00975  Sterimol/L: 19.471 
 
 Surface and Volume Properties
  Accessible surface: 693.335  Positive charged surface: 371.788  Negative charged surface: 311.042  Volume: 392.25
  Hydrophobic surface: 578.47  Hydrophilic surface: 114.865
 
 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.