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CHEMSTAR-ZINC01507125

 MMsINC code: MMs01078732
Type: Neutral
Formula: C7H3ClF3NO4S
SMILES:   Clc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H3ClF3NO4S/c8-5-2-1-4(3-6(5)12(13)14)17(15,16)7(9,10)11/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.617 g/mol  logS: -4.18904  SlogP: 2.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105318  Sterimol/B1: 2.8365  Sterimol/B2: 3.0788  Sterimol/B3: 3.30463
  Sterimol/B4: 6.0481  Sterimol/L: 11.6122 
 
 Surface and Volume Properties
  Accessible surface: 387.366  Positive charged surface: 69.3996  Negative charged surface: 317.966  Volume: 181.375
  Hydrophobic surface: 152  Hydrophilic surface: 235.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.