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CHEMBRIDGE-ZINC00461582

 MMsINC code: MMs00623091
Type: Neutral
Formula: C13H10N2O5S
SMILES:   s1ccc(NC(=O)c2ccccc2[N+](=O)[O-])c1C(OC)=O
InChI:   InChI=1/C13H10N2O5S/c1-20-13(17)11-9(6-7-21-11)14-12(16)8-4-2-3-5-10(8)15(18)19/h2-7H,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.298 g/mol  logS: -4.3335  SlogP: 2.6952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838971  Sterimol/B1: 2.10116  Sterimol/B2: 3.31056  Sterimol/B3: 4.04242
  Sterimol/B4: 8.02087  Sterimol/L: 13.9188 
 
 Surface and Volume Properties
  Accessible surface: 496.554  Positive charged surface: 246.45  Negative charged surface: 250.104  Volume: 251.375
  Hydrophobic surface: 373.7  Hydrophilic surface: 122.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.