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NCID-ZINC01561922

 MMsINC code: MMs02224013
Type: Neutral
Formula: C10H7NO4S
SMILES:   s1c2c(cccc2)c(CC(O)=O)c1[N+](=O)[O-]
InChI:   InChI=1/C10H7NO4S/c12-9(13)5-7-6-3-1-2-4-8(6)16-10(7)11(14)15/h1-4H,5H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.235 g/mol  logS: -4.01767  SlogP: 2.43657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732304  Sterimol/B1: 2.61247  Sterimol/B2: 2.69217  Sterimol/B3: 3.58666
  Sterimol/B4: 6.51336  Sterimol/L: 11.122 
 
 Surface and Volume Properties
  Accessible surface: 397.68  Positive charged surface: 162.083  Negative charged surface: 232.015  Volume: 192.375
  Hydrophobic surface: 238.907  Hydrophilic surface: 158.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02224014
NCID-ZINC01561922