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PHARMEK-ZINC01300322

 MMsINC code: MMs02621013
Type: Neutral
Formula: C16H14N4S
SMILES:   S=C1NN=C(N1\N=C\c1ccccc1C)c1ccccc1
InChI:   InChI=1/C16H14N4S/c1-12-7-5-6-10-14(12)11-17-20-15(18-19-16(20)21)13-8-3-2-4-9-13/h2-11H,1H3,(H,19,21)/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -5.54353  SlogP: 2.88082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114477  Sterimol/B1: 2.42851  Sterimol/B2: 4.81379  Sterimol/B3: 5.59246
  Sterimol/B4: 6.95701  Sterimol/L: 14.0823 
 
 Surface and Volume Properties
  Accessible surface: 516.49  Positive charged surface: 257.434  Negative charged surface: 259.056  Volume: 281.25
  Hydrophobic surface: 377.426  Hydrophilic surface: 139.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.