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PUBCHEM-ZINC05670562

 MMsINC code: MMs03341858
Type: Neutral
Formula: C12H6ClF3N2O2S
SMILES:   Clc1ccc(cc1\N=C\c1sc([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C12H6ClF3N2O2S/c13-9-3-1-7(12(14,15)16)5-10(9)17-6-8-2-4-11(21-8)18(19)20/h1-6H/b17-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.705 g/mol  logS: -6.00862  SlogP: 5.3906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250232  Sterimol/B1: 2.61106  Sterimol/B2: 3.32213  Sterimol/B3: 4.6962
  Sterimol/B4: 4.90258  Sterimol/L: 15.7594 
 
 Surface and Volume Properties
  Accessible surface: 499.093  Positive charged surface: 132.157  Negative charged surface: 366.937  Volume: 246.625
  Hydrophobic surface: 294.798  Hydrophilic surface: 204.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.