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ASINEX-ZINC00063645

 MMsINC code: MMs00067607
Type: Neutral
Formula: C13H13NO4S2
SMILES:   s1cccc1C(=O)Nc1cc(S(=O)(=O)CC)ccc1O
InChI:   InChI=1/C13H13NO4S2/c1-2-20(17,18)9-5-6-11(15)10(8-9)14-13(16)12-4-3-7-19-12/h3-8,15H,2H2,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=56.6255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -3.26749  SlogP: 2.4996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322829  Sterimol/B1: 2.21091  Sterimol/B2: 2.47895  Sterimol/B3: 3.88879
  Sterimol/B4: 7.83112  Sterimol/L: 15.5094 
 
 Surface and Volume Properties
  Accessible surface: 516.296  Positive charged surface: 248.511  Negative charged surface: 267.785  Volume: 261.625
  Hydrophobic surface: 357.256  Hydrophilic surface: 159.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.