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PUBCHEM-ZINC06173698

 MMsINC code: MMs03580098
Type: Neutral
Formula: C18H16N4S
SMILES:   S=C1NN=C(N1\N=C\C=C\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C18H16N4S/c1-14-9-11-16(12-10-14)17-20-21-18(23)22(17)19-13-5-8-15-6-3-2-4-7-15/h2-13H,1H3,(H,21,23)/b8-5+,19-13+

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Potential Energy
Epot(MMFF94)=153.829 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: 0.00325911  Sterimol/B1: 2.17679  Sterimol/B2: 2.18162  Sterimol/B3: 2.55112
  Sterimol/B4: 9.91602  Sterimol/L: 17.0338 
 
 Surface and Volume Properties
  Accessible surface: 587.084  Positive charged surface: 293.757  Negative charged surface: 293.326  Volume: 311.75
  Hydrophobic surface: 436.155  Hydrophilic surface: 150.929
 
 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.