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PUBCHEM-ZINC06092909

 MMsINC code: MMs03539089
Type: Neutral
Formula: C7H7NO6S
SMILES:   S(OCc1ccc([N+](=O)[O-])cc1)(O)(=O)=O
InChI:   InChI=1/C7H7NO6S/c9-8(10)7-3-1-6(2-4-7)5-14-15(11,12)13/h1-4H,5H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=16.4563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.2 g/mol  logS: -2.42378  SlogP: 0.6149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427916  Sterimol/B1: 2.3831  Sterimol/B2: 2.52838  Sterimol/B3: 3.94887
  Sterimol/B4: 4.84009  Sterimol/L: 13.1008 
 
 Surface and Volume Properties
  Accessible surface: 392.453  Positive charged surface: 146.728  Negative charged surface: 245.724  Volume: 170.125
  Hydrophobic surface: 165.478  Hydrophilic surface: 226.975
 
 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


MMs03539090
PUBCHEM-ZINC06092909