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PUBCHEM-ZINC06188279

 MMsINC code: MMs03589537
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/h1-12,15H,(H,22,23)/b24-19-/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -6.12934  SlogP: 4.10978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157844  Sterimol/B1: 2.29735  Sterimol/B2: 2.61938  Sterimol/B3: 6.89811
  Sterimol/B4: 9.404  Sterimol/L: 16.8499 
 
 Surface and Volume Properties
  Accessible surface: 635.224  Positive charged surface: 281.318  Negative charged surface: 353.906  Volume: 350.5
  Hydrophobic surface: 505.996  Hydrophilic surface: 129.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.