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PUBCHEM-ZINC00001237

 MMsINC code: MMs02625352
Type: Neutral
Formula: C12H14N2S
SMILES:   S\1C=CN(C)/C/1=N\c1ccc(cc1C)C
InChI:   InChI=1/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3/b13-12+

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Potential Energy
Epot(MMFF94)=63.8644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -2.85043  SlogP: 3.44074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145523  Sterimol/B1: 2.99911  Sterimol/B2: 3.06444  Sterimol/B3: 4.16509
  Sterimol/B4: 5.39837  Sterimol/L: 13.3243 
 
 Surface and Volume Properties
  Accessible surface: 422.776  Positive charged surface: 233.972  Negative charged surface: 188.803  Volume: 218.5
  Hydrophobic surface: 359.432  Hydrophilic surface: 63.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.