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PUBCHEM-ZINC06017237

 MMsINC code: MMs03493270
Type: Neutral
Formula: C20H14N4O2S2
SMILES:   s1cccc1S(=O)(=O)N\C(=C(/C#N)\c1[nH]c2c(n1)cccc2)\c1ccccc1
InChI:   InChI=1/C20H14N4O2S2/c21-13-15(20-22-16-9-4-5-10-17(16)23-20)19(14-7-2-1-3-8-14)24-28(25,26)18-11-6-12-27-18/h1-12,24H,(H,22,23)/b19-15-

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Potential Energy
Epot(MMFF94)=141.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -5.93352  SlogP: 3.99478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14891  Sterimol/B1: 3.55334  Sterimol/B2: 4.47736  Sterimol/B3: 4.61696
  Sterimol/B4: 7.51206  Sterimol/L: 16.0682 
 
 Surface and Volume Properties
  Accessible surface: 596.241  Positive charged surface: 283.456  Negative charged surface: 312.784  Volume: 350.625
  Hydrophobic surface: 451.166  Hydrophilic surface: 145.075
 
 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.