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PUBCHEM-ZINC03125945

 MMsINC code: MMs02997752
Type: Neutral
Formula: C22H20N6O2S2
SMILES:   s1cc(nc1CN1N=C(c2c(cccc2)C1=O)CC(=O)NNC(=S)Nc1ccccc1)C
InChI:   InChI=1/C22H20N6O2S2/c1-14-13-32-20(23-14)12-28-21(30)17-10-6-5-9-16(17)18(27-28)11-19(29)25-26-22(31)24-15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,25,29)(H2,24,26,31)

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Potential Energy
Epot(MMFF94)=165.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.574 g/mol  logS: -5.90733  SlogP: 3.48592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415677  Sterimol/B1: 2.36843  Sterimol/B2: 2.39451  Sterimol/B3: 5.18665
  Sterimol/B4: 11.8478  Sterimol/L: 19.1812 
 
 Surface and Volume Properties
  Accessible surface: 752.299  Positive charged surface: 417.646  Negative charged surface: 334.654  Volume: 413.875
  Hydrophobic surface: 570.188  Hydrophilic surface: 182.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.