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ENAMINE-ZINC03250162

 MMsINC code: MMs01330195
Type: Neutral
Formula: C8H7NO6S
SMILES:   S(=O)(=O)(CC(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7NO6S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)

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Potential Energy
Epot(MMFF94)=30.2889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.211 g/mol  logS: -2.31164  SlogP: 0.4531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749945  Sterimol/B1: 2.41994  Sterimol/B2: 3.12732  Sterimol/B3: 3.4817
  Sterimol/B4: 4.81499  Sterimol/L: 13.6902 
 
 Surface and Volume Properties
  Accessible surface: 406.184  Positive charged surface: 163.291  Negative charged surface: 242.894  Volume: 184
  Hydrophobic surface: 166.973  Hydrophilic surface: 239.211
 
 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


MMs01330196
ENAMINE-ZINC03250162