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PUBCHEM-ZINC05794787

 MMsINC code: MMs03389336
Type: Neutral
Formula: C14H13NO2S
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C
InChI:   InChI=1/C14H13NO2S/c1-11-5-7-14(8-6-11)18-10-12-3-2-4-13(9-12)15(16)17/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -5.43833  SlogP: 4.46192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606432  Sterimol/B1: 3.10837  Sterimol/B2: 4.34374  Sterimol/B3: 4.60845
  Sterimol/B4: 4.60891  Sterimol/L: 16.219 
 
 Surface and Volume Properties
  Accessible surface: 486.496  Positive charged surface: 224.929  Negative charged surface: 261.567  Volume: 244.75
  Hydrophobic surface: 371.016  Hydrophilic surface: 115.48
 
 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.