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PUBCHEM-ZINC03030586

 MMsINC code: MMs02983005
Type: Ionized
Formula: C8H8NO4S2-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.287 g/mol  logS: -3.5015  SlogP: 1.2785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681034  Sterimol/B1: 2.67836  Sterimol/B2: 3.0073  Sterimol/B3: 3.51642
  Sterimol/B4: 6.00848  Sterimol/L: 13.7024 
 
 Surface and Volume Properties
  Accessible surface: 434.029  Positive charged surface: 164.432  Negative charged surface: 269.598  Volume: 196.5
  Hydrophobic surface: 224.268  Hydrophilic surface: 209.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02983004
PUBCHEM-ZINC03030586