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PUBCHEM-ZINC00624208

 MMsINC code: MMs02714840
Type: Neutral
Formula: C20H18ClFN2O3S
SMILES:   Clc1cc(CNc2ccc(S(=O)(=O)N)cc2)c(OCc2ccc(F)cc2)cc1
InChI:   InChI=1/C20H18ClFN2O3S/c21-16-3-10-20(27-13-14-1-4-17(22)5-2-14)15(11-16)12-24-18-6-8-19(9-7-18)28(23,25)26/h1-11,24H,12-13H2,(H2,23,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.892 g/mol  logS: -6.0234  SlogP: 4.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960334  Sterimol/B1: 2.53657  Sterimol/B2: 4.82822  Sterimol/B3: 5.01275
  Sterimol/B4: 10.7757  Sterimol/L: 15.5492 
 
 Surface and Volume Properties
  Accessible surface: 673.99  Positive charged surface: 323.653  Negative charged surface: 350.336  Volume: 362.625
  Hydrophobic surface: 521.538  Hydrophilic surface: 152.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02714841
PUBCHEM-ZINC00624208