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ENAMINE-ZINC05559876

 MMsINC code: MMs01622955
Type: Neutral
Formula: C11H13NO7S2
SMILES:   S(=O)(=O)(CC(OCC)=O)c1ccc(S(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H13NO7S2/c1-3-19-11(13)7-21(17,18)10-5-4-8(20(2)16)6-9(10)12(14)15/h4-6H,3,7H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.357 g/mol  logS: -3.34135  SlogP: 0.669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0475547  Sterimol/B1: 2.84704  Sterimol/B2: 4.37237  Sterimol/B3: 4.57988
  Sterimol/B4: 5.00851  Sterimol/L: 17.7291 
 
 Surface and Volume Properties
  Accessible surface: 526.516  Positive charged surface: 278.547  Negative charged surface: 247.969  Volume: 263.5
  Hydrophobic surface: 307.933  Hydrophilic surface: 218.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.