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ASINEX-ZINC00285406

 MMsINC code: MMs00108729
Type: Neutral
Formula: C13H16N2O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C(CC)C
InChI:   InChI=1/C13H16N2O3S2/c1-4-8(2)12(16)15-13-14-10-6-5-9(20(3,17)18)7-11(10)19-13/h5-8H,4H2,1-3H3,(H,14,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=44.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.414 g/mol  logS: -3.94063  SlogP: 2.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319479  Sterimol/B1: 3.15361  Sterimol/B2: 3.21525  Sterimol/B3: 3.3771
  Sterimol/B4: 4.97259  Sterimol/L: 17.4881 
 
 Surface and Volume Properties
  Accessible surface: 529.91  Positive charged surface: 290.899  Negative charged surface: 239.012  Volume: 273.75
  Hydrophobic surface: 359.193  Hydrophilic surface: 170.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.