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NCID-ZINC01722519

 MMsINC code: MMs02346971
Type: Neutral
Formula: C8H9NO2S
SMILES:   S(C)c1cc(ccc1[N+](=O)[O-])C
InChI:   InChI=1/C8H9NO2S/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.231 g/mol  logS: -3.67043  SlogP: 2.62512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347779  Sterimol/B1: 2.37587  Sterimol/B2: 2.41926  Sterimol/B3: 2.51219
  Sterimol/B4: 7.15941  Sterimol/L: 9.92684 
 
 Surface and Volume Properties
  Accessible surface: 358.704  Positive charged surface: 164.759  Negative charged surface: 193.945  Volume: 165.125
  Hydrophobic surface: 256.316  Hydrophilic surface: 102.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.