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ASINEX-ZINC06681539

 MMsINC code: MMs00445001
Type: Neutral
Formula: C12H12N2O4S2
SMILES:   s1cc(S(=O)(=O)Nc2cc(O)ccc2)cc1C(=O)NC
InChI:   InChI=1/C12H12N2O4S2/c1-13-12(16)11-6-10(7-19-11)20(17,18)14-8-3-2-4-9(15)5-8/h2-7,14-15H,1H3,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.37 g/mol  logS: -2.63757  SlogP: 1.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114108  Sterimol/B1: 3.59154  Sterimol/B2: 3.68621  Sterimol/B3: 3.93394
  Sterimol/B4: 6.31574  Sterimol/L: 14.1064 
 
 Surface and Volume Properties
  Accessible surface: 501.014  Positive charged surface: 273.827  Negative charged surface: 227.186  Volume: 255
  Hydrophobic surface: 313.179  Hydrophilic surface: 187.835
 
 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.