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PUBCHEM-ZINC01103309

 MMsINC code: MMs02770653
Type: Neutral
Formula: C10H11NO6S
SMILES:   S(=O)(=O)(CCC(O)=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C10H11NO6S/c1-7-2-3-8(6-9(7)11(14)15)18(16,17)5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=41.7429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.265 g/mol  logS: -2.35403  SlogP: 1.15162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841028  Sterimol/B1: 2.97584  Sterimol/B2: 3.55029  Sterimol/B3: 4.77302
  Sterimol/B4: 5.34453  Sterimol/L: 14.3423 
 
 Surface and Volume Properties
  Accessible surface: 455.694  Positive charged surface: 208.37  Negative charged surface: 247.325  Volume: 217
  Hydrophobic surface: 225.619  Hydrophilic surface: 230.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02770654
PUBCHEM-ZINC01103309