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APOLLO-ZINC00160412

 MMsINC code: MMs00045802
Type: Neutral
Formula: C13H11NO2S
SMILES:   S(Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C13H11NO2S/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8811 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: 0.0858471  Sterimol/B1: 3.43873  Sterimol/B2: 4.0363  Sterimol/B3: 4.23986
  Sterimol/B4: 4.99725  Sterimol/L: 14.4841 
 
 Surface and Volume Properties
  Accessible surface: 451.237  Positive charged surface: 203.814  Negative charged surface: 247.423  Volume: 226.125
  Hydrophobic surface: 357.623  Hydrophilic surface: 93.614
 
 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.