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PUBCHEM-ZINC05284433

 MMsINC code: MMs03232445
Type: Neutral
Formula: C16H14N4S
SMILES:   s1c2c(nc1C(n1nnc3c1cccc3)(C)C)cccc2
InChI:   InChI=1/C16H14N4S/c1-16(2,15-17-12-8-4-6-10-14(12)21-15)20-13-9-5-3-7-11(13)18-19-20/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -3.98992  SlogP: 4.1359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384272  Sterimol/B1: 2.328  Sterimol/B2: 2.37502  Sterimol/B3: 4.87421
  Sterimol/B4: 6.01217  Sterimol/L: 16.0797 
 
 Surface and Volume Properties
  Accessible surface: 500.79  Positive charged surface: 261.824  Negative charged surface: 238.966  Volume: 275.5
  Hydrophobic surface: 411.289  Hydrophilic surface: 89.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.