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ASINEX-ZINC04735969

 MMsINC code: MMs00367712
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-/m0/s1

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Potential Energy
Epot(MMFF94)=48.0156 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: 0.0357339  Sterimol/B1: 2.3043  Sterimol/B2: 3.12709  Sterimol/B3: 4.56424
  Sterimol/B4: 10.1661  Sterimol/L: 21.485 
 
 Surface and Volume Properties
  Accessible surface: 720.543  Positive charged surface: 448.035  Negative charged surface: 272.508  Volume: 394.125
  Hydrophobic surface: 543.882  Hydrophilic surface: 176.661
 
 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.