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PUBCHEM-ZINC02164947

 MMsINC code: MMs02878527
Type: Neutral
Formula: C7H4Cl3NO2S
SMILES:   ClC(Cl)(Cl)Sc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H4Cl3NO2S/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.539 g/mol  logS: -5.66023  SlogP: 4.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367293  Sterimol/B1: 3.02043  Sterimol/B2: 3.51479  Sterimol/B3: 3.51738
  Sterimol/B4: 4.87354  Sterimol/L: 13.1744 
 
 Surface and Volume Properties
  Accessible surface: 400.311  Positive charged surface: 70.9919  Negative charged surface: 329.319  Volume: 191.875
  Hydrophobic surface: 118.533  Hydrophilic surface: 281.778
 
 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.