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ASINEX-ZINC00610462

 MMsINC code: MMs00140635
Type: Neutral
Formula: C13H13NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1cccc(C(OC)=O)c1C
InChI:   InChI=1/C13H13NO4S2/c1-9-10(13(15)18-2)5-3-6-11(9)14-20(16,17)12-7-4-8-19-12/h3-8,14H,1-2H3

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Potential Energy
Epot(MMFF94)=69.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -3.55393  SlogP: 2.64392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225433  Sterimol/B1: 2.12932  Sterimol/B2: 4.12912  Sterimol/B3: 4.84834
  Sterimol/B4: 6.44445  Sterimol/L: 13.3018 
 
 Surface and Volume Properties
  Accessible surface: 499.11  Positive charged surface: 278.041  Negative charged surface: 221.068  Volume: 263.25
  Hydrophobic surface: 392.613  Hydrophilic surface: 106.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.