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PUBCHEM-ZINC03937837

 MMsINC code: MMs03084877
Type: Neutral
Formula: C23H18ClN3O5S
SMILES:   Clc1cc(C(=O)c2cc(ccc2)C#N)c(OCC(=O)Nc2ccc(S(=O)(=O)N)cc2C)cc
1
InChI:   InChI=1/C23H18ClN3O5S/c1-14-9-18(33(26,30)31)6-7-20(14)27-22(28)13-32-21-8-5-17(24)11-19(21)23(29)16-4-2-3-15(10-16)12-25/h2-11H,13H2,1H3,(H,27,28)(H2,26,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.932 g/mol  logS: -6.9768  SlogP: 3.416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744752  Sterimol/B1: 2.51651  Sterimol/B2: 4.7463  Sterimol/B3: 5.74289
  Sterimol/B4: 9.62977  Sterimol/L: 18.9167 
 
 Surface and Volume Properties
  Accessible surface: 745.867  Positive charged surface: 351.971  Negative charged surface: 393.896  Volume: 414
  Hydrophobic surface: 474.267  Hydrophilic surface: 271.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03084878
PUBCHEM-ZINC03937837