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ENAMINE-ZINC03346070

 MMsINC code: MMs01386391
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c(C(=O)C)c(nc1NC(C)c1ccccc1)C
InChI:   InChI=1/C14H16N2OS/c1-9(12-7-5-4-6-8-12)15-14-16-10(2)13(18-14)11(3)17/h4-9H,1-3H3,(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=42.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -3.5264  SlogP: 3.92272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06778  Sterimol/B1: 2.28765  Sterimol/B2: 2.99046  Sterimol/B3: 4.31262
  Sterimol/B4: 6.35001  Sterimol/L: 15.1858 
 
 Surface and Volume Properties
  Accessible surface: 500.174  Positive charged surface: 284.949  Negative charged surface: 215.225  Volume: 255.375
  Hydrophobic surface: 427.555  Hydrophilic surface: 72.619
 
 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.