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PUBCHEM-ZINC03030588

 MMsINC code: MMs02983006
Type: Neutral
Formula: C7H7NO4S2
SMILES:   s1ccc(SC(C(O)=O)C)c1[N+](=O)[O-]
InChI:   InChI=1/C7H7NO4S2/c1-4(7(9)10)14-5-2-3-13-6(5)8(11)12/h2-4H,1H3,(H,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=46.5164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.268 g/mol  logS: -3.48457  SlogP: 2.2215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118978  Sterimol/B1: 2.34897  Sterimol/B2: 3.22342  Sterimol/B3: 4.17025
  Sterimol/B4: 5.80939  Sterimol/L: 11.1745 
 
 Surface and Volume Properties
  Accessible surface: 387.811  Positive charged surface: 150.724  Negative charged surface: 237.087  Volume: 180.25
  Hydrophobic surface: 187.487  Hydrophilic surface: 200.324
 
 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


MMs02983007
PUBCHEM-ZINC03030588