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ENAMINE-ZINC03457978

 MMsINC code: MMs01455302
Type: Neutral
Formula: C13H16N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)NC(CC)CC
InChI:   InChI=1/C13H16N2OS/c1-3-10(4-2)15-13(16)9-5-6-11-12(7-9)17-8-14-11/h5-8,10H,3-4H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=40.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -3.27408  SlogP: 3.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787019  Sterimol/B1: 2.30639  Sterimol/B2: 2.87328  Sterimol/B3: 3.79108
  Sterimol/B4: 7.09205  Sterimol/L: 14.5366 
 
 Surface and Volume Properties
  Accessible surface: 473.998  Positive charged surface: 296.674  Negative charged surface: 177.324  Volume: 241.25
  Hydrophobic surface: 355.591  Hydrophilic surface: 118.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.