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ASINEX-ZINC04832734

 MMsINC code: MMs00375715
Type: Neutral
Formula: C13H14N2OS
SMILES:   S1\C(=C\c2ccc(cc2)C(C)C)\C(=O)NC1=N
InChI:   InChI=1/C13H14N2OS/c1-8(2)10-5-3-9(4-6-10)7-11-12(16)15-13(14)17-11/h3-8H,1-2H3,(H2,14,15,16)/b11-7+

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Potential Energy
Epot(MMFF94)=37.9794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.79578  SlogP: 2.94867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595927  Sterimol/B1: 2.50525  Sterimol/B2: 3.77907  Sterimol/B3: 3.81539
  Sterimol/B4: 4.12421  Sterimol/L: 15.4084 
 
 Surface and Volume Properties
  Accessible surface: 466.023  Positive charged surface: 274.59  Negative charged surface: 191.433  Volume: 234.75
  Hydrophobic surface: 252.564  Hydrophilic surface: 213.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.