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PUBCHEM-ZINC06473568

 MMsINC code: MMs03753685
Type: Neutral
Formula: C16H13N5O2S
SMILES:   S=C(N=Nc1c2c([nH]c1O)cccc2)N\N=C\c1ccccc1O
InChI:   InChI=1/C16H13N5O2S/c22-13-8-4-1-5-10(13)9-17-20-16(24)21-19-14-11-6-2-3-7-12(11)18-15(14)23/h1-9,18,22-23H,(H,20,24)/b17-9+,21-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.379 g/mol  logS: -4.62014  SlogP: 3.5714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00200837  Sterimol/B1: 2.24663  Sterimol/B2: 2.41937  Sterimol/B3: 3.68654
  Sterimol/B4: 7.35696  Sterimol/L: 17.9047 
 
 Surface and Volume Properties
  Accessible surface: 569.183  Positive charged surface: 299.151  Negative charged surface: 264.393  Volume: 302.125
  Hydrophobic surface: 383.099  Hydrophilic surface: 186.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.