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ASINEX-ZINC00933105

 MMsINC code: MMs00225696
Type: Ionized
Formula: C21H20FN2O5S2-
SMILES:   S(=O)(=O)(N(Cc1ccccc1F)Cc1ccc(OC)cc1)c1ccc(S(=O)([O-])=[NH])
cc1
InChI:   InChI=1/C21H20FN2O5S2/c1-29-18-8-6-16(7-9-18)14-24(15-17-4-2-3-5-21(17)22)31(27,28)20-12-10-19(11-13-20)30(23,25)26/h2-13H,14-15H2,1H3,(H-,23,25,26)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.53 g/mol  logS: -5.4306  SlogP: 3.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161779  Sterimol/B1: 2.29114  Sterimol/B2: 3.15922  Sterimol/B3: 6.01889
  Sterimol/B4: 7.93164  Sterimol/L: 16.4268 
 
 Surface and Volume Properties
  Accessible surface: 624.542  Positive charged surface: 315.818  Negative charged surface: 308.724  Volume: 398.75
  Hydrophobic surface: 470.345  Hydrophilic surface: 154.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs00225695
ASINEX-ZINC00933105