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PUBCHEM-ZINC03030586

 MMsINC code: MMs02983004
Type: Neutral
Formula: C8H9NO4S2
SMILES:   s1ccc(SCCCC(O)=O)c1[N+](=O)[O-]
InChI:   InChI=1/C8H9NO4S2/c10-7(11)2-1-4-14-6-3-5-15-8(6)9(12)13/h3,5H,1-2,4H2,(H,10,11)

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Potential Energy
Epot(MMFF94)=33.3206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.295 g/mol  logS: -3.24105  SlogP: 2.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180071  Sterimol/B1: 2.37549  Sterimol/B2: 2.37563  Sterimol/B3: 3.17467
  Sterimol/B4: 5.9731  Sterimol/L: 14.465 
 
 Surface and Volume Properties
  Accessible surface: 427.776  Positive charged surface: 187.484  Negative charged surface: 240.292  Volume: 197.625
  Hydrophobic surface: 229.127  Hydrophilic surface: 198.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02983005
PUBCHEM-ZINC03030586