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ASINEX-ZINC06680144

 MMsINC code: MMs00444022
Type: Neutral
Formula: C13H16N2O3S3
SMILES:   s1c(C)c(S(=O)(=O)NCc2sccc2)cc1C(=O)NCC
InChI:   InChI=1/C13H16N2O3S3/c1-3-14-13(16)11-7-12(9(2)20-11)21(17,18)15-8-10-5-4-6-19-10/h4-7,15H,3,8H2,1-2H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=7.88205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.48 g/mol  logS: -3.39083  SlogP: 2.61262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948959  Sterimol/B1: 2.79588  Sterimol/B2: 3.20446  Sterimol/B3: 5.42259
  Sterimol/B4: 6.09206  Sterimol/L: 17.8875 
 
 Surface and Volume Properties
  Accessible surface: 566.973  Positive charged surface: 281.191  Negative charged surface: 285.782  Volume: 293.375
  Hydrophobic surface: 419.707  Hydrophilic surface: 147.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.