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CHEMBLOCK-ZINC03623748

 MMsINC code: MMs00538596
Type: Ionized
Formula: C15H13FNO4S-
SMILES:   S(=O)(=O)(NCc1ccccc1C)c1cc(ccc1F)C(=O)[O-]
InChI:   InChI=1/C15H14FNO4S/c1-10-4-2-3-5-12(10)9-17-22(20,21)14-8-11(15(18)19)6-7-13(14)16/h2-8,17H,9H2,1H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.336 g/mol  logS: -3.98951  SlogP: 1.24252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11453  Sterimol/B1: 2.45733  Sterimol/B2: 4.14352  Sterimol/B3: 4.60564
  Sterimol/B4: 7.15407  Sterimol/L: 15.6179 
 
 Surface and Volume Properties
  Accessible surface: 519.319  Positive charged surface: 226.957  Negative charged surface: 292.362  Volume: 273.875
  Hydrophobic surface: 347.14  Hydrophilic surface: 172.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00538595
CHEMBLOCK-ZINC03623748