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ASINEX-ZINC04996089

 MMsINC code: MMs00426673
Type: Ionized
Formula: C10H8ClF3NO4S-
SMILES:   Clc1ccc(N(S(=O)(=O)C)CC(=O)[O-])cc1C(F)(F)F
InChI:   InChI=1/C10H9ClF3NO4S/c1-20(18,19)15(5-9(16)17)6-2-3-8(11)7(4-6)10(12,13)14/h2-4H,5H2,1H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.69 g/mol  logS: -3.34557  SlogP: 1.1862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205212  Sterimol/B1: 2.6438  Sterimol/B2: 3.39152  Sterimol/B3: 5.13893
  Sterimol/B4: 5.27736  Sterimol/L: 12.5957 
 
 Surface and Volume Properties
  Accessible surface: 458.409  Positive charged surface: 136.304  Negative charged surface: 322.106  Volume: 235.125
  Hydrophobic surface: 228.25  Hydrophilic surface: 230.159
 
 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:


MMs00426672
ASINEX-ZINC04996089