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ASINEX-ZINC04735968

 MMsINC code: MMs00367711
Type: Neutral
Formula: C20H26FN5O2S
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1CC)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C20H26FN5O2S/c1-3-26-18(13(2)22-19(28)15-10-6-7-11-16(15)21)24-25-20(26)29-12-17(27)23-14-8-4-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,22,28)(H,23,27)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=47.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.32427  SlogP: 3.4409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415741  Sterimol/B1: 1.98503  Sterimol/B2: 2.44105  Sterimol/B3: 6.58245
  Sterimol/B4: 8.53947  Sterimol/L: 21.6695 
 
 Surface and Volume Properties
  Accessible surface: 725.018  Positive charged surface: 453.52  Negative charged surface: 271.498  Volume: 394
  Hydrophobic surface: 551.974  Hydrophilic surface: 173.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.