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PUBCHEM-ZINC00965653

 MMsINC code: MMs02745773
Type: Neutral
Formula: C22H21FN6OS2
SMILES:   s1cc(nc1CSc1nnc(n1-c1ccccc1F)-c1cccnc1)C(=O)NC(CC)C
InChI:   InChI=1/C22H21FN6OS2/c1-3-14(2)25-21(30)17-12-31-19(26-17)13-32-22-28-27-20(15-7-6-10-24-11-15)29(22)18-9-5-4-8-16(18)23/h4-12,14H,3,13H2,1-2H3,(H,25,30)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.581 g/mol  logS: -6.67148  SlogP: 5.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974878  Sterimol/B1: 2.75061  Sterimol/B2: 3.10155  Sterimol/B3: 7.2009
  Sterimol/B4: 8.36608  Sterimol/L: 19.5247 
 
 Surface and Volume Properties
  Accessible surface: 759.155  Positive charged surface: 424.127  Negative charged surface: 335.028  Volume: 418.375
  Hydrophobic surface: 589.865  Hydrophilic surface: 169.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.