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ENAMINE-ZINC03503864

 MMsINC code: MMs01478368
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2c(nc1SC(C(=O)Nc1ccc(cc1)C)C)cccc2
InChI:   InChI=1/C17H16N2OS2/c1-11-7-9-13(10-8-11)18-16(20)12(2)21-17-19-14-5-3-4-6-15(14)22-17/h3-10,12H,1-2H3,(H,18,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=86.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -6.49069  SlogP: 4.72402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172229  Sterimol/B1: 2.51599  Sterimol/B2: 3.41092  Sterimol/B3: 3.97871
  Sterimol/B4: 4.51125  Sterimol/L: 19.5943 
 
 Surface and Volume Properties
  Accessible surface: 579.685  Positive charged surface: 304.483  Negative charged surface: 275.202  Volume: 305
  Hydrophobic surface: 459.473  Hydrophilic surface: 120.212
 
 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.