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ENAMINE-ZINC00127379

 MMsINC code: MMs01224787
Type: Neutral
Formula: C10H9NO6S
SMILES:   S(CCC(O)=O)c1ccc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C10H9NO6S/c12-9(13)3-4-18-8-2-1-6(10(14)15)5-7(8)11(16)17/h1-2,5H,3-4H2,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=52.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.249 g/mol  logS: -3.04367  SlogP: 1.8598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00992659  Sterimol/B1: 2.37388  Sterimol/B2: 2.37681  Sterimol/B3: 2.91991
  Sterimol/B4: 6.7586  Sterimol/L: 14.8544 
 
 Surface and Volume Properties
  Accessible surface: 448.051  Positive charged surface: 216.48  Negative charged surface: 231.571  Volume: 214
  Hydrophobic surface: 159.391  Hydrophilic surface: 288.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01224788
ENAMINE-ZINC00127379