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NCID-ZINC05052458

 MMsINC code: MMs02433927
Type: Ionized
Formula: C9H8NO4S-
SMILES:   S(=O)(=O)([O-])C\C(=N/C=O)\c1ccccc1
InChI:   InChI=1/C9H9NO4S/c11-7-10-9(6-15(12,13)14)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,14)/p-1/b10-9-

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Potential Energy
Epot(MMFF94)=41.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -2.16022  SlogP: 0.1773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334713  Sterimol/B1: 3.44837  Sterimol/B2: 3.59714  Sterimol/B3: 3.94808
  Sterimol/B4: 5.70841  Sterimol/L: 10.9571 
 
 Surface and Volume Properties
  Accessible surface: 389.146  Positive charged surface: 185.721  Negative charged surface: 203.426  Volume: 185
  Hydrophobic surface: 218.713  Hydrophilic surface: 170.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02433926
NCID-ZINC05052458