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NCID-ZINC05892524

 MMsINC code: MMs02510922
Type: Neutral
Formula: C15H14N4S
SMILES:   S\1CC(=NN/C/1=N/Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C15H14N4S/c1-3-7-12(8-4-1)14-11-20-15(19-17-14)18-16-13-9-5-2-6-10-13/h1-10,16H,11H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=105.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -4.88165  SlogP: 3.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023303  Sterimol/B1: 2.19078  Sterimol/B2: 3.4884  Sterimol/B3: 4.19771
  Sterimol/B4: 5.06931  Sterimol/L: 17.73 
 
 Surface and Volume Properties
  Accessible surface: 529.73  Positive charged surface: 282.661  Negative charged surface: 247.069  Volume: 269
  Hydrophobic surface: 414.451  Hydrophilic surface: 115.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.