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IFLAB-ZINC02692905

 MMsINC code: MMs01994167
Type: Neutral
Formula: C17H19N3O3S2
SMILES:   s1ccc(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CCCC)C)cc1
InChI:   InChI=1/C17H19N3O3S2/c1-3-4-10-20(2)25(22,23)15-7-5-13(6-8-15)16(21)19-17-14(12-18)9-11-24-17/h5-9,11H,3-4,10H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=60.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.489 g/mol  logS: -4.62857  SlogP: 3.29268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704651  Sterimol/B1: 2.53848  Sterimol/B2: 2.54983  Sterimol/B3: 5.22657
  Sterimol/B4: 8.61625  Sterimol/L: 16.4077 
 
 Surface and Volume Properties
  Accessible surface: 616.8  Positive charged surface: 342.919  Negative charged surface: 273.881  Volume: 340.125
  Hydrophobic surface: 430.155  Hydrophilic surface: 186.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.