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ENAMINE-ZINC01757909

 MMsINC code: MMs01243981
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(O)(=O)(=O)c1cc(ccc1N)C(O)=O
InChI:   InChI=1/C7H7NO5S/c8-5-2-1-4(7(9)10)3-6(5)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=29.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -1.12523  SlogP: -0.352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282531  Sterimol/B1: 2.43808  Sterimol/B2: 3.24456  Sterimol/B3: 3.37436
  Sterimol/B4: 5.51917  Sterimol/L: 11.2056 
 
 Surface and Volume Properties
  Accessible surface: 362.11  Positive charged surface: 176.495  Negative charged surface: 185.615  Volume: 161
  Hydrophobic surface: 107.089  Hydrophilic surface: 255.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs01243982
ENAMINE-ZINC01757909