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CHEMBLOCK-ZINC06668835

 MMsINC code: MMs00583123
Type: Ionized
Formula: C12H9FNO4S2-
SMILES:   s1cc(S(=O)(=O)N(C)c2ccc(F)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C12H10FNO4S2/c1-14(9-4-2-8(13)3-5-9)20(17,18)10-6-11(12(15)16)19-7-10/h2-7H,1H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.337 g/mol  logS: -3.4538  SlogP: 1.0758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244756  Sterimol/B1: 2.35726  Sterimol/B2: 2.50917  Sterimol/B3: 5.38643
  Sterimol/B4: 7.95643  Sterimol/L: 11.5091 
 
 Surface and Volume Properties
  Accessible surface: 457.591  Positive charged surface: 190.343  Negative charged surface: 267.248  Volume: 249
  Hydrophobic surface: 313.545  Hydrophilic surface: 144.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00583122
CHEMBLOCK-ZINC06668835