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ASINEX-ZINC06681617

 MMsINC code: MMs00445086
Type: Neutral
Formula: C13H14N2O4S2
SMILES:   s1cc(S(=O)(=O)Nc2ccc(O)cc2)cc1C(=O)NCC
InChI:   InChI=1/C13H14N2O4S2/c1-2-14-13(17)12-7-11(8-20-12)21(18,19)15-9-3-5-10(16)6-4-9/h3-8,15-16H,2H2,1H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=26.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.397 g/mol  logS: -2.96478  SlogP: 2.0042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920594  Sterimol/B1: 3.28368  Sterimol/B2: 4.10418  Sterimol/B3: 4.8396
  Sterimol/B4: 6.50746  Sterimol/L: 14.0789 
 
 Surface and Volume Properties
  Accessible surface: 537.449  Positive charged surface: 291.852  Negative charged surface: 245.597  Volume: 272.625
  Hydrophobic surface: 332.787  Hydrophilic surface: 204.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.