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PUBCHEM-ZINC05687741

 MMsINC code: MMs03348724
Type: Neutral
Formula: C16H14N4OS
SMILES:   S=C(Nc1ccc(cc1)C)N=Nc1c2c([nH]c1O)cccc2
InChI:   InChI=1/C16H14N4OS/c1-10-6-8-11(9-7-10)17-16(22)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,22)/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -5.4543  SlogP: 4.66262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156738  Sterimol/B1: 2.80025  Sterimol/B2: 2.86818  Sterimol/B3: 3.76654
  Sterimol/B4: 5.48114  Sterimol/L: 18.272 
 
 Surface and Volume Properties
  Accessible surface: 556.536  Positive charged surface: 297.228  Negative charged surface: 253.908  Volume: 285.875
  Hydrophobic surface: 406.912  Hydrophilic surface: 149.624
 
 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.