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PUBCHEM-ZINC04640054

 MMsINC code: MMs03144479
Type: Tautomer
Formula: C19H22N4S
SMILES:   S1C(=N)C(C#N)C(C(C#N)C1=N)c1c(cc(cc1CC)CC)CC
InChI:   InChI=1/C19H22N4S/c1-4-11-7-12(5-2)16(13(6-3)8-11)17-14(9-20)18(22)24-19(23)15(17)10-21/h7-8,14-15,17,22-23H,4-6H2,1-3H3/b22-18-,23-19+/t14-,15+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=460.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.479 g/mol  logS: -6.25074  SlogP: 4.43822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14474  Sterimol/B1: 2.302  Sterimol/B2: 5.20106  Sterimol/B3: 5.52197
  Sterimol/B4: 5.92437  Sterimol/L: 14.3195 
 
 Surface and Volume Properties
  Accessible surface: 530.069  Positive charged surface: 283.189  Negative charged surface: 246.88  Volume: 321.375
  Hydrophobic surface: 266.22  Hydrophilic surface: 263.849
 
 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:


MMs03144478
PUBCHEM-ZINC04640054