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ENAMINE-ZINC02684984

 MMsINC code: MMs01285593
Type: Neutral
Formula: C11H13NO8S2
SMILES:   S(=O)(=O)(CC(OCC)=O)c1ccc(S(=O)(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H13NO8S2/c1-3-20-11(13)7-22(18,19)10-5-4-8(21(2,16)17)6-9(10)12(14)15/h4-6H,3,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=69.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.356 g/mol  logS: -3.19187  SlogP: 0.3351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509217  Sterimol/B1: 2.91638  Sterimol/B2: 4.2825  Sterimol/B3: 4.65179
  Sterimol/B4: 5.04824  Sterimol/L: 17.7527 
 
 Surface and Volume Properties
  Accessible surface: 534.583  Positive charged surface: 254.38  Negative charged surface: 280.203  Volume: 264.125
  Hydrophobic surface: 301.883  Hydrophilic surface: 232.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.