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PUBCHEM-ZINC06095663

 MMsINC code: MMs03541745
Type: Neutral
Formula: C14H14N4S2
SMILES:   S(S\C(=N/c1ccccc1)\N)\C(=N/c1ccccc1)\N
InChI:   InChI=1/C14H14N4S2/c15-13(17-11-7-3-1-4-8-11)19-20-14(16)18-12-9-5-2-6-10-12/h1-10H,(H2,15,17)(H2,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.426 g/mol  logS: -6.19252  SlogP: 3.6606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114928  Sterimol/B1: 2.61316  Sterimol/B2: 3.13841  Sterimol/B3: 4.92198
  Sterimol/B4: 6.65317  Sterimol/L: 13.9614 
 
 Surface and Volume Properties
  Accessible surface: 528.009  Positive charged surface: 287.232  Negative charged surface: 240.777  Volume: 278.375
  Hydrophobic surface: 413.397  Hydrophilic surface: 114.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.