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KEYORGANICS-ZINC01399494

 MMsINC code: MMs02105520
Type: Neutral
Formula: C13H11NO2S
SMILES:   S(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11NO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.302 g/mol  logS: -4.96441  SlogP: 4.1535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624484  Sterimol/B1: 3.61709  Sterimol/B2: 3.61923  Sterimol/B3: 3.7726
  Sterimol/B4: 3.96936  Sterimol/L: 16.1048 
 
 Surface and Volume Properties
  Accessible surface: 461.605  Positive charged surface: 200.054  Negative charged surface: 261.551  Volume: 226.125
  Hydrophobic surface: 346.633  Hydrophilic surface: 114.972
 
 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.