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PUBCHEM-ZINC06870942

 MMsINC code: MMs03884502
Type: Neutral
Formula: C12H14N2S
SMILES:   s1c(cnc1N)Cc1ccc(cc1)CC
InChI:   InChI=1/C12H14N2S/c1-2-9-3-5-10(6-4-9)7-11-8-14-12(13)15-11/h3-6,8H,2,7H2,1H3,(H2,13,14)

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Potential Energy
Epot(MMFF94)=25.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -3.52212  SlogP: 2.87844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100913  Sterimol/B1: 3.30927  Sterimol/B2: 3.37627  Sterimol/B3: 3.9065
  Sterimol/B4: 4.03286  Sterimol/L: 14.5639 
 
 Surface and Volume Properties
  Accessible surface: 444.901  Positive charged surface: 290.826  Negative charged surface: 154.075  Volume: 217.75
  Hydrophobic surface: 322.968  Hydrophilic surface: 121.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.