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MAYBRIDGE-ZINC01048631

 MMsINC code: MMs02157577
Type: Neutral
Formula: C12H7Cl2NO2S
SMILES:   Clc1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)cc1
InChI:   InChI=1/C12H7Cl2NO2S/c13-8-1-4-10(5-2-8)18-12-6-3-9(14)7-11(12)15(16)17/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.165 g/mol  logS: -6.48895  SlogP: 5.0528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110122  Sterimol/B1: 2.48956  Sterimol/B2: 4.19699  Sterimol/B3: 4.83935
  Sterimol/B4: 5.66224  Sterimol/L: 13.7039 
 
 Surface and Volume Properties
  Accessible surface: 471.852  Positive charged surface: 139.65  Negative charged surface: 332.202  Volume: 239.25
  Hydrophobic surface: 374.501  Hydrophilic surface: 97.351
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.