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PUBCHEM-ZINC06157753

 MMsINC code: MMs03568775
Type: Neutral
Formula: C18H16N4O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)N\N=C(/C)\c1ncccc1
InChI:   InChI=1/C18H16N4O3S2/c1-13(16-5-2-3-11-19-16)20-21-18(23)14-7-9-15(10-8-14)22-27(24,25)17-6-4-12-26-17/h2-12,22H,1H3,(H,21,23)/b20-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -4.36594  SlogP: 3.0979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13261  Sterimol/B1: 3.82672  Sterimol/B2: 3.9741  Sterimol/B3: 4.99353
  Sterimol/B4: 6.80354  Sterimol/L: 16.1258 
 
 Surface and Volume Properties
  Accessible surface: 635.162  Positive charged surface: 324.34  Negative charged surface: 310.822  Volume: 345
  Hydrophobic surface: 483.373  Hydrophilic surface: 151.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.