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PUBCHEM-ZINC06174172

 MMsINC code: MMs03580326
Type: Neutral
Formula: C18H16N4S
SMILES:   S=C1NN=C(N1\N=C\C=C\c1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C18H16N4S/c1-14-7-5-11-16(13-14)17-20-21-18(23)22(17)19-12-6-10-15-8-3-2-4-9-15/h2-13H,1H3,(H,21,23)/b10-6+,19-12+

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Potential Energy
Epot(MMFF94)=153.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.42 g/mol  logS: -6.04935  SlogP: 3.54592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00289787  Sterimol/B1: 2.5151  Sterimol/B2: 2.53802  Sterimol/B3: 3.35551
  Sterimol/B4: 7.97578  Sterimol/L: 17.8853 
 
 Surface and Volume Properties
  Accessible surface: 586.363  Positive charged surface: 295.927  Negative charged surface: 290.436  Volume: 313.375
  Hydrophobic surface: 436.306  Hydrophilic surface: 150.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.