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NCID-ZINC01569198

 MMsINC code: MMs02229868
Type: Neutral
Formula: C8H7Cl2NO2S
SMILES:   Clc1cc([N+](=O)[O-])c(SCCCl)cc1
InChI:   InChI=1/C8H7Cl2NO2S/c9-3-4-14-8-2-1-6(10)5-7(8)11(12)13/h1-2,5H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.121 g/mol  logS: -4.69608  SlogP: 3.5791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.020754  Sterimol/B1: 2.37398  Sterimol/B2: 2.37623  Sterimol/B3: 2.56496
  Sterimol/B4: 6.69042  Sterimol/L: 13.4061 
 
 Surface and Volume Properties
  Accessible surface: 410.332  Positive charged surface: 135.806  Negative charged surface: 274.526  Volume: 195.25
  Hydrophobic surface: 243.498  Hydrophilic surface: 166.834
 
 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.