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PUBCHEM-ZINC01174154

 MMsINC code: MMs02783252
Type: Neutral
Formula: C20H18INO2S
SMILES:   Ic1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChI:   InChI=1/C20H18INO2S/c21-19-11-13-20(14-12-19)25(23,24)22(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.339 g/mol  logS: -5.82576  SlogP: 5.2151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129325  Sterimol/B1: 2.22838  Sterimol/B2: 3.23715  Sterimol/B3: 5.01412
  Sterimol/B4: 8.18912  Sterimol/L: 16.28 
 
 Surface and Volume Properties
  Accessible surface: 587.624  Positive charged surface: 259.08  Negative charged surface: 328.544  Volume: 358.625
  Hydrophobic surface: 528.955  Hydrophilic surface: 58.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.