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MAYBRIDGE-ZINC00082681

 MMsINC code: MMs02129145
Type: Neutral
Formula: C13H13NO4S2
SMILES:   s1cc(NS(=O)(=O)c2ccccc2)c(C(OC)=O)c1C
InChI:   InChI=1/C13H13NO4S2/c1-9-12(13(15)18-2)11(8-19-9)14-20(16,17)10-6-4-3-5-7-10/h3-8,14H,1-2H3

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Potential Energy
Epot(MMFF94)=41.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -3.39559  SlogP: 2.64392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300355  Sterimol/B1: 2.80146  Sterimol/B2: 3.95075  Sterimol/B3: 6.31801
  Sterimol/B4: 6.50918  Sterimol/L: 11.3484 
 
 Surface and Volume Properties
  Accessible surface: 499.61  Positive charged surface: 256.954  Negative charged surface: 242.656  Volume: 264.625
  Hydrophobic surface: 395.786  Hydrophilic surface: 103.824
 
 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.