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IFLAB-ZINC04191189

 MMsINC code: MMs02027059
Type: Neutral
Formula: C20H16N4O2S2
SMILES:   s1c2c(nc1C(=O)\N=C/1\Sc3cc(NC(=O)C)ccc3N\1CC=C)cccc2
InChI:   InChI=1/C20H16N4O2S2/c1-3-10-24-15-9-8-13(21-12(2)25)11-17(15)28-20(24)23-18(26)19-22-14-6-4-5-7-16(14)27-19/h3-9,11H,1,10H2,2H3,(H,21,25)/b23-20-

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Potential Energy
Epot(MMFF94)=100.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -5.58406  SlogP: 4.5492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123223  Sterimol/B1: 2.57067  Sterimol/B2: 2.83681  Sterimol/B3: 3.19844
  Sterimol/B4: 8.28038  Sterimol/L: 20.9123 
 
 Surface and Volume Properties
  Accessible surface: 651.598  Positive charged surface: 353.587  Negative charged surface: 298.01  Volume: 364.25
  Hydrophobic surface: 444.68  Hydrophilic surface: 206.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.