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CHEMBLOCK-ZINC00106296

 MMsINC code: MMs00498400
Type: Neutral
Formula: C13H9FN2O3S2
SMILES:   S1c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2NC1=O
InChI:   InChI=1/C13H9FN2O3S2/c14-8-1-3-9(4-2-8)16-21(18,19)10-5-6-11-12(7-10)20-13(17)15-11/h1-7,16H,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.356 g/mol  logS: -4.17428  SlogP: 3.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189862  Sterimol/B1: 2.43879  Sterimol/B2: 4.38981  Sterimol/B3: 5.20478
  Sterimol/B4: 5.66208  Sterimol/L: 13.2559 
 
 Surface and Volume Properties
  Accessible surface: 483.597  Positive charged surface: 211.945  Negative charged surface: 271.652  Volume: 253
  Hydrophobic surface: 271.407  Hydrophilic surface: 212.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.