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NCID-ZINC01687006

 MMsINC code: MMs02319772
Type: Ionized
Formula: C12H7N2O4S-
SMILES:   S(c1ccccc1C(=O)[O-])c1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8N2O4S/c15-12(16)9-3-1-2-4-10(9)19-11-6-5-8(7-13-11)14(17)18/h1-7H,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -4.30334  SlogP: 1.5045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1386  Sterimol/B1: 2.4547  Sterimol/B2: 3.66785  Sterimol/B3: 4.9256
  Sterimol/B4: 5.3815  Sterimol/L: 13.2322 
 
 Surface and Volume Properties
  Accessible surface: 441.329  Positive charged surface: 178.672  Negative charged surface: 262.657  Volume: 227.25
  Hydrophobic surface: 248.689  Hydrophilic surface: 192.64
 
 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:


MMs02319771
NCID-ZINC01687006