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PUBCHEM-ZINC00984433

 MMsINC code: MMs02749597
Type: Neutral
Formula: C10H7NO2S
SMILES:   s1c(ccc1[N+](=O)[O-])-c1ccccc1
InChI:   InChI=1/C10H7NO2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.237 g/mol  logS: -4.5353  SlogP: 3.3233  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.30385e-07  Sterimol/B1: 2.18009  Sterimol/B2: 2.18991  Sterimol/B3: 3.6078
  Sterimol/B4: 3.81759  Sterimol/L: 13.4159 
 
 Surface and Volume Properties
  Accessible surface: 383.601  Positive charged surface: 137.783  Negative charged surface: 245.818  Volume: 180.125
  Hydrophobic surface: 299.442  Hydrophilic surface: 84.159
 
 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.