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ENAMINE-ZINC05525323

 MMsINC code: MMs01620333
Type: Neutral
Formula: C13H9ClF2N2O4S2
SMILES:   Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1
InChI:   InChI=1/C13H9ClF2N2O4S2/c14-11-6-3-9(18(19)20)7-12(11)24(21,22)17-8-1-4-10(5-2-8)23-13(15)16/h1-7,13,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.806 g/mol  logS: -5.67651  SlogP: 4.7836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207117  Sterimol/B1: 2.77718  Sterimol/B2: 3.05198  Sterimol/B3: 5.5516
  Sterimol/B4: 7.78131  Sterimol/L: 12.7217 
 
 Surface and Volume Properties
  Accessible surface: 529.217  Positive charged surface: 171.85  Negative charged surface: 357.367  Volume: 288.375
  Hydrophobic surface: 264.206  Hydrophilic surface: 265.011
 
 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.