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ASINEX-ZINC00803889

 MMsINC code: MMs00171587
Type: Neutral
Formula: C6H3Cl2NO2S
SMILES:   ClC(Cl)=Cc1sc([N+](=O)[O-])cc1
InChI:   InChI=1/C6H3Cl2NO2S/c7-5(8)3-4-1-2-6(12-4)9(10)11/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.067 g/mol  logS: -4.42449  SlogP: 3.5412  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.50441e-07  Sterimol/B1: 2.1839  Sterimol/B2: 2.1861  Sterimol/B3: 2.51689
  Sterimol/B4: 5.83722  Sterimol/L: 12.5729 
 
 Surface and Volume Properties
  Accessible surface: 359.654  Positive charged surface: 75.7391  Negative charged surface: 283.915  Volume: 162.125
  Hydrophobic surface: 264.354  Hydrophilic surface: 95.3
 
 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.