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CHEMBLOCK-ZINC00058508

 MMsINC code: MMs00491132
Type: Neutral
Formula: C16H14N4S
SMILES:   S(Cc1ccccc1)C(=N)\C(=N/Nc1ccccc1)\C#N
InChI:   InChI=1/C16H14N4S/c17-11-15(20-19-14-9-5-2-6-10-14)16(18)21-12-13-7-3-1-4-8-13/h1-10,18-19H,12H2/b18-16-,20-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -5.26303  SlogP: 4.15515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428882  Sterimol/B1: 2.92406  Sterimol/B2: 3.6172  Sterimol/B3: 3.61793
  Sterimol/B4: 8.40749  Sterimol/L: 16.2233 
 
 Surface and Volume Properties
  Accessible surface: 561.228  Positive charged surface: 282.686  Negative charged surface: 278.542  Volume: 287.75
  Hydrophobic surface: 400.503  Hydrophilic surface: 160.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.