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PUBCHEM-ZINC02944731

 MMsINC code: MMs02964190
Type: Neutral
Formula: C8H8N2O6S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H8N2O6S/c11-8(12)5-9-17(15,16)7-3-1-6(2-4-7)10(13)14/h1-4,9H,5H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=28.4929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.226 g/mol  logS: -2.00893  SlogP: -0.0423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121955  Sterimol/B1: 2.4276  Sterimol/B2: 3.96927  Sterimol/B3: 4.66234
  Sterimol/B4: 4.89295  Sterimol/L: 13.2035 
 
 Surface and Volume Properties
  Accessible surface: 422.217  Positive charged surface: 173.776  Negative charged surface: 248.441  Volume: 196.75
  Hydrophobic surface: 151.509  Hydrophilic surface: 270.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02964191
PUBCHEM-ZINC02944731