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ENAMINE-ZINC03220569

 MMsINC code: MMs01313097
Type: Neutral
Formula: C7H3ClF3NO2S
SMILES:   Clc1ccc(SC(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H3ClF3NO2S/c8-5-2-1-4(15-7(9,10)11)3-6(5)12(13)14/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.619 g/mol  logS: -5.06975  SlogP: 4.28  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223758  Sterimol/B1: 2.63832  Sterimol/B2: 2.63881  Sterimol/B3: 3.36333
  Sterimol/B4: 4.77075  Sterimol/L: 12.0453 
 
 Surface and Volume Properties
  Accessible surface: 370.159  Positive charged surface: 70.8144  Negative charged surface: 299.345  Volume: 171.25
  Hydrophobic surface: 155.831  Hydrophilic surface: 214.328
 
 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.