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CHEMBRIDGE-ZINC02890942

 MMsINC code: MMs00736709
Type: Neutral
Formula: C16H16N6OS
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1nnnn1-c1ccccc1
InChI:   InChI=1/C16H16N6OS/c23-15(14-7-4-12-24-14)20-8-10-21(11-9-20)16-17-18-19-22(16)13-5-2-1-3-6-13/h1-7,12H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.411 g/mol  logS: -3.37247  SlogP: 1.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126988  Sterimol/B1: 2.56915  Sterimol/B2: 3.22138  Sterimol/B3: 4.22259
  Sterimol/B4: 7.84499  Sterimol/L: 13.396 
 
 Surface and Volume Properties
  Accessible surface: 545.436  Positive charged surface: 272.443  Negative charged surface: 238.705  Volume: 303.75
  Hydrophobic surface: 454.436  Hydrophilic surface: 91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.