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ENAMINE-ZINC03466230

 MMsINC code: MMs01459691
Type: Neutral
Formula: C18H17N5OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)Nc2ccccc2C#N)C)n1CC
InChI:   InChI=1/C18H17N5OS2/c1-3-23-16(15-9-6-10-25-15)21-22-18(23)26-12(2)17(24)20-14-8-5-4-7-13(14)11-19/h4-10,12H,3H2,1-2H3,(H,20,24)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.5 g/mol  logS: -6.81052  SlogP: 4.28388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446353  Sterimol/B1: 2.53475  Sterimol/B2: 3.58589  Sterimol/B3: 5.0034
  Sterimol/B4: 6.86707  Sterimol/L: 20.0392 
 
 Surface and Volume Properties
  Accessible surface: 634.046  Positive charged surface: 333.042  Negative charged surface: 301.004  Volume: 350
  Hydrophobic surface: 440.901  Hydrophilic surface: 193.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.