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ENAMINE-ZINC06933711

 MMsINC code: MMs01712905
Type: Neutral
Formula: C13H14N2O2S
SMILES:   s1c(nc(C)c1C(=O)NC)-c1ccc(OC)cc1
InChI:   InChI=1/C13H14N2O2S/c1-8-11(12(16)14-2)18-13(15-8)9-4-6-10(17-3)7-5-9/h4-7H,1-3H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=48.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -3.60299  SlogP: 2.48672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00853388  Sterimol/B1: 2.22862  Sterimol/B2: 2.37491  Sterimol/B3: 2.51203
  Sterimol/B4: 7.05732  Sterimol/L: 16.7441 
 
 Surface and Volume Properties
  Accessible surface: 492.936  Positive charged surface: 338.681  Negative charged surface: 154.255  Volume: 247.5
  Hydrophobic surface: 423.76  Hydrophilic surface: 69.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.