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PUBCHEM-ZINC05959254

 MMsINC code: MMs03461361
Type: Neutral
Formula: C19H20N4O2S
SMILES:   S=C1NN=C(N1\N=C\c1ccc(OCC)cc1)c1ccc(OCC)cc1
InChI:   InChI=1/C19H20N4O2S/c1-3-24-16-9-5-14(6-10-16)13-20-23-18(21-22-19(23)26)15-7-11-17(12-8-15)25-4-2/h5-13H,3-4H2,1-2H3,(H,22,26)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -5.82479  SlogP: 3.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102914  Sterimol/B1: 2.43627  Sterimol/B2: 2.62489  Sterimol/B3: 4.33866
  Sterimol/B4: 10.62  Sterimol/L: 16.115 
 
 Surface and Volume Properties
  Accessible surface: 658.677  Positive charged surface: 389.53  Negative charged surface: 269.148  Volume: 350.375
  Hydrophobic surface: 446.831  Hydrophilic surface: 211.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.