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MAYBRIDGE-ZINC00139969

 MMsINC code: MMs02139250
Type: Neutral
Formula: C13H8Cl2FNO2S
SMILES:   Clc1cccc(F)c1CSc1ccc(Cl)cc1[N+](=O)[O-]
InChI:   InChI=1/C13H8Cl2FNO2S/c14-8-4-5-13(12(6-8)17(18)19)20-7-9-10(15)2-1-3-11(9)16/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.182 g/mol  logS: -6.72797  SlogP: 5.5994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086004  Sterimol/B1: 3.87288  Sterimol/B2: 4.53684  Sterimol/B3: 4.73612
  Sterimol/B4: 4.78931  Sterimol/L: 15.5929 
 
 Surface and Volume Properties
  Accessible surface: 500.036  Positive charged surface: 161.039  Negative charged surface: 338.997  Volume: 258.625
  Hydrophobic surface: 410.616  Hydrophilic surface: 89.42
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.