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ENAMINE-ZINC05126810

 MMsINC code: MMs01590300
Type: Neutral
Formula: C13H10ClFN2O4S
SMILES:   Clc1cc(F)c(NS(=O)(=O)c2cc([N+](=O)[O-])c(cc2)C)cc1
InChI:   InChI=1/C13H10ClFN2O4S/c1-8-2-4-10(7-13(8)17(18)19)22(20,21)16-12-5-3-9(14)6-11(12)15/h2-7,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.75 g/mol  logS: -5.02669  SlogP: 3.49652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207209  Sterimol/B1: 3.22348  Sterimol/B2: 4.61008  Sterimol/B3: 5.04805
  Sterimol/B4: 6.32856  Sterimol/L: 12.401 
 
 Surface and Volume Properties
  Accessible surface: 493.974  Positive charged surface: 180.576  Negative charged surface: 313.398  Volume: 263.625
  Hydrophobic surface: 349.915  Hydrophilic surface: 144.059
 
 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.