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MAYBRIDGE-ZINC00124497

 MMsINC code: MMs02135973
Type: Neutral
Formula: C13H12N4OS
SMILES:   S(C)c1nc(nc(N)c1C#N)COc1ccccc1
InChI:   InChI=1/C13H12N4OS/c1-19-13-10(7-14)12(15)16-11(17-13)8-18-9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -3.65357  SlogP: 2.49778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810543  Sterimol/B1: 2.49025  Sterimol/B2: 3.55928  Sterimol/B3: 3.87399
  Sterimol/B4: 8.46373  Sterimol/L: 15.956 
 
 Surface and Volume Properties
  Accessible surface: 512.256  Positive charged surface: 290.907  Negative charged surface: 221.349  Volume: 253.375
  Hydrophobic surface: 300.606  Hydrophilic surface: 211.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.