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IBS-ZINC04870473

 MMsINC code: MMs01903194
Type: Neutral
Formula: C19H14FN5OS2
SMILES:   s1c2c(nc1SCC(=O)N\N=C\c1cn[nH]c1-c1ccc(F)cc1)cccc2
InChI:   InChI=1/C19H14FN5OS2/c20-14-7-5-12(6-8-14)18-13(10-22-25-18)9-21-24-17(26)11-27-19-23-15-3-1-2-4-16(15)28-19/h1-10H,11H2,(H,22,25)(H,24,26)/b21-9+

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Potential Energy
Epot(MMFF94)=107.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.485 g/mol  logS: -6.99904  SlogP: 4.0679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116954  Sterimol/B1: 2.82694  Sterimol/B2: 3.17189  Sterimol/B3: 5.29183
  Sterimol/B4: 6.00827  Sterimol/L: 19.7485 
 
 Surface and Volume Properties
  Accessible surface: 648.923  Positive charged surface: 352.074  Negative charged surface: 296.849  Volume: 353.875
  Hydrophobic surface: 459.45  Hydrophilic surface: 189.473
 
 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.