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ASINEX-ZINC00922151

MMsINC code: MMs00221708

Type: Neutral
Formula: C25H21FN4O2S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)CC)cc1)c1nc(nc2c1cc(F)cc2)-c1ccccc1
InChI:   InChI=1/C25H21FN4O2S/c1-2-22(31)27-18-9-11-19(12-10-18)28-23(32)15-33-25-20-14-17(26)8-13-21(20)29-24(30-25)16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H,27,31)(H,28,32)

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Potential Energy
Epot(MMFF94)=106.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.533 g/mol  logS: -8.85537  SlogP: 5.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180447  Sterimol/B1: 2.35749  Sterimol/B2: 4.91695  Sterimol/B3: 6.89921
  Sterimol/B4: 7.54563  Sterimol/L: 21.7319 
 
 Surface and Volume Properties
  Accessible surface: 762.174  Positive charged surface: 425.818  Negative charged surface: 326.425  Volume: 421.5
  Hydrophobic surface: 595.183  Hydrophilic surface: 166.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0

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Ions/Tautomers related molecules: no related molecules available.