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ENAMINE-ZINC02638673

 MMsINC code: MMs01267429
Type: Neutral
Formula: C13H8ClF3N2O4S
SMILES:   Clc1ccc(cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C13H8ClF3N2O4S/c14-11-6-1-8(13(15,16)17)7-12(11)18-24(22,23)10-4-2-9(3-5-10)19(20)21/h1-7,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.73 g/mol  logS: -5.62779  SlogP: 4.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236499  Sterimol/B1: 4.26178  Sterimol/B2: 4.62349  Sterimol/B3: 4.69385
  Sterimol/B4: 5.33391  Sterimol/L: 13.0396 
 
 Surface and Volume Properties
  Accessible surface: 509.249  Positive charged surface: 132.551  Negative charged surface: 376.698  Volume: 270.375
  Hydrophobic surface: 255.007  Hydrophilic surface: 254.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.