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PUBCHEM-ZINC06251929

 MMsINC code: MMs03639332
Type: Ionized
Formula: C8H8NO4S-
SMILES:   S(=O)(=O)([O-])C\C(=N\O)\c1ccccc1
InChI:   InChI=1/C8H9NO4S/c10-9-8(6-14(11,12)13)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12,13)/p-1/b9-8+

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Potential Energy
Epot(MMFF94)=32.5149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -1.59708  SlogP: 0.4101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621545  Sterimol/B1: 2.95003  Sterimol/B2: 3.09855  Sterimol/B3: 3.52237
  Sterimol/B4: 4.35684  Sterimol/L: 11.4539 
 
 Surface and Volume Properties
  Accessible surface: 361.045  Positive charged surface: 146.993  Negative charged surface: 214.052  Volume: 171.25
  Hydrophobic surface: 207.11  Hydrophilic surface: 153.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs03639331
PUBCHEM-ZINC06251929