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PUBCHEM-ZINC00345070

 MMsINC code: MMs02659984
Type: Neutral
Formula: C16H15N3S
SMILES:   S1CC(=NC1N\N=C\c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H15N3S/c1-3-7-13(8-4-1)11-17-19-16-18-15(12-20-16)14-9-5-2-6-10-14/h1-11,16,19H,12H2/b17-11+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=76.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.383 g/mol  logS: -3.95428  SlogP: 3.1298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260046  Sterimol/B1: 2.68534  Sterimol/B2: 3.47507  Sterimol/B3: 4.33313
  Sterimol/B4: 4.42274  Sterimol/L: 18.4784 
 
 Surface and Volume Properties
  Accessible surface: 552.918  Positive charged surface: 317.201  Negative charged surface: 235.717  Volume: 278.25
  Hydrophobic surface: 451.111  Hydrophilic surface: 101.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.