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KEYORGANICS-ZINC01389750

 MMsINC code: MMs02098762
Type: Neutral
Formula: C7H9NO4S2
SMILES:   s1ccc(C(OC)=O)c1NS(=O)(=O)C
InChI:   InChI=1/C7H9NO4S2/c1-12-7(9)5-3-4-13-6(5)8-14(2,10)11/h3-4,8H,1-2H3

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Potential Energy
Epot(MMFF94)=16.5129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.284 g/mol  logS: -1.5696  SlogP: 0.9062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685274  Sterimol/B1: 2.96543  Sterimol/B2: 3.29196  Sterimol/B3: 3.78692
  Sterimol/B4: 6.42103  Sterimol/L: 12.5663 
 
 Surface and Volume Properties
  Accessible surface: 396.27  Positive charged surface: 213.96  Negative charged surface: 182.31  Volume: 184.875
  Hydrophobic surface: 279.337  Hydrophilic surface: 116.933
 
 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.