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PUBCHEM-ZINC06026900

 MMsINC code: MMs03501816
Type: Neutral
Formula: C17H16N4OS
SMILES:   S=C(Nc1ccccc1)N=Nc1c2cc(ccc2[nH]c1O)CC
InChI:   InChI=1/C17H16N4OS/c1-2-11-8-9-14-13(10-11)15(16(22)19-14)20-21-17(23)18-12-6-4-3-5-7-12/h3-10,19,22H,2H2,1H3,(H,18,23)/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -5.96952  SlogP: 4.91657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219379  Sterimol/B1: 2.1896  Sterimol/B2: 2.46319  Sterimol/B3: 3.47764
  Sterimol/B4: 7.858  Sterimol/L: 17.152 
 
 Surface and Volume Properties
  Accessible surface: 580.878  Positive charged surface: 327.484  Negative charged surface: 248.367  Volume: 301.5
  Hydrophobic surface: 407.514  Hydrophilic surface: 173.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.