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ASINEX-ZINC04996089

 MMsINC code: MMs00426672
Type: Neutral
Formula: C10H9ClF3NO4S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.698 g/mol  logS: -3.08512  SlogP: 2.5209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941527  Sterimol/B1: 2.46917  Sterimol/B2: 3.17329  Sterimol/B3: 4.1154
  Sterimol/B4: 7.52952  Sterimol/L: 11.6283 
 
 Surface and Volume Properties
  Accessible surface: 458.555  Positive charged surface: 162.586  Negative charged surface: 295.969  Volume: 234.75
  Hydrophobic surface: 221.6  Hydrophilic surface: 236.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00426673
ASINEX-ZINC04996089