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PUBCHEM-ZINC06416205

 MMsINC code: MMs03717282
Type: Neutral
Formula: C10H11NO4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C(C(O)=O)C
InChI:   InChI=1/C10H11NO4S/c1-7(10(12)13)16-6-8-2-4-9(5-3-8)11(14)15/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=55.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -3.4636  SlogP: 2.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063571  Sterimol/B1: 2.33418  Sterimol/B2: 2.77186  Sterimol/B3: 4.27313
  Sterimol/B4: 4.80489  Sterimol/L: 14.7801 
 
 Surface and Volume Properties
  Accessible surface: 447.013  Positive charged surface: 210.312  Negative charged surface: 236.701  Volume: 207.375
  Hydrophobic surface: 223.036  Hydrophilic surface: 223.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03717283
PUBCHEM-ZINC06416205