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IBS-ZINC00047698

 MMsINC code: MMs01728823
Type: Neutral
Formula: C13H10N2O4S
SMILES:   S(Nc1cc(ccc1)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H10N2O4S/c16-13(17)9-4-3-5-10(8-9)14-20-12-7-2-1-6-11(12)15(18)19/h1-8,14H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -4.68706  SlogP: 3.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547106  Sterimol/B1: 2.29924  Sterimol/B2: 4.39949  Sterimol/B3: 4.48987
  Sterimol/B4: 4.65809  Sterimol/L: 15.0609 
 
 Surface and Volume Properties
  Accessible surface: 488.316  Positive charged surface: 226.145  Negative charged surface: 262.171  Volume: 245.875
  Hydrophobic surface: 309.797  Hydrophilic surface: 178.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01728824
IBS-ZINC00047698