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ASINEX-ZINC04638114

 MMsINC code: MMs00357064
Type: Tautomer
Formula: C14H12N4S
SMILES:   S1C(=N)C(C#N)C(C(C#N)C1=N)c1cc(ccc1)C
InChI:   InChI=1/C14H12N4S/c1-8-3-2-4-9(5-8)12-10(6-15)13(17)19-14(18)11(12)7-16/h2-5,10-12,17-18H,1H3/b17-13-,18-14+/t10-,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -3.75724  SlogP: 3.05953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244757  Sterimol/B1: 3.07548  Sterimol/B2: 4.01319  Sterimol/B3: 4.93028
  Sterimol/B4: 5.50502  Sterimol/L: 12.6154 
 
 Surface and Volume Properties
  Accessible surface: 470.422  Positive charged surface: 222.233  Negative charged surface: 248.188  Volume: 251.375
  Hydrophobic surface: 212.091  Hydrophilic surface: 258.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00357063
ASINEX-ZINC04638114