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NCID-ZINC01599999

 MMsINC code: MMs02253204
Type: Ionized
Formula: C12H6NO5S-
SMILES:   s1cccc1C(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-]
InChI:   InChI=1/C12H7NO5S/c14-11(10-2-1-5-19-10)8-4-3-7(13(17)18)6-9(8)12(15)16/h1-6H,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.248 g/mol  logS: -4.28444  SlogP: 1.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11871  Sterimol/B1: 3.51559  Sterimol/B2: 4.09302  Sterimol/B3: 4.24708
  Sterimol/B4: 4.91147  Sterimol/L: 13.7893 
 
 Surface and Volume Properties
  Accessible surface: 439.274  Positive charged surface: 139.699  Negative charged surface: 299.575  Volume: 221.25
  Hydrophobic surface: 255.509  Hydrophilic surface: 183.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02253203
NCID-ZINC01599999