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CHEMBLOCK-ZINC01432308

 MMsINC code: MMs00524374
Type: Ionized
Formula: C13H11FNO4S2-
SMILES:   s1cccc1S(=O)(=O)NC(Cc1ccc(F)cc1)C(=O)[O-]
InChI:   InChI=1/C13H12FNO4S2/c14-10-5-3-9(4-6-10)8-11(13(16)17)15-21(18,19)12-2-1-7-20-12/h1-7,11,15H,8H2,(H,16,17)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -3.56851  SlogP: 0.52667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270182  Sterimol/B1: 3.06813  Sterimol/B2: 3.87355  Sterimol/B3: 4.06507
  Sterimol/B4: 6.25903  Sterimol/L: 11.575 
 
 Surface and Volume Properties
  Accessible surface: 463.855  Positive charged surface: 195.16  Negative charged surface: 268.695  Volume: 265.5
  Hydrophobic surface: 310.347  Hydrophilic surface: 153.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00524373
CHEMBLOCK-ZINC01432308