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PUBCHEM-ZINC06192837

 MMsINC code: MMs03592759
Type: Ionized
Formula: C13H8NO4S-
SMILES:   s1c(\C=C/c2ccccc2)c([N+](=O)[O-])cc1C(=O)[O-]
InChI:   InChI=1/C13H9NO4S/c15-13(16)12-8-10(14(17)18)11(19-12)7-6-9-4-2-1-3-5-9/h1-8H,(H,15,16)/p-1/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -4.61183  SlogP: 2.1902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297661  Sterimol/B1: 2.50306  Sterimol/B2: 3.91966  Sterimol/B3: 4.50482
  Sterimol/B4: 6.30387  Sterimol/L: 11.7696 
 
 Surface and Volume Properties
  Accessible surface: 445.256  Positive charged surface: 182.268  Negative charged surface: 262.988  Volume: 232.125
  Hydrophobic surface: 293.508  Hydrophilic surface: 151.748
 
 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:


MMs03592758
PUBCHEM-ZINC06192837