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PUBCHEM-ZINC01116570

 MMsINC code: MMs02773100
Type: Neutral
Formula: C22H16ClN3O3S
SMILES:   Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C22H16ClN3O3S/c23-19-7-3-1-6-17(19)21-13-18(16-5-2-4-8-20(16)26-21)22(27)25-14-9-11-15(12-10-14)30(24,28)29/h1-13H,(H,25,27)(H2,24,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.907 g/mol  logS: -7.29949  SlogP: 4.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355766  Sterimol/B1: 2.42875  Sterimol/B2: 2.80801  Sterimol/B3: 4.42466
  Sterimol/B4: 10.696  Sterimol/L: 17.7007 
 
 Surface and Volume Properties
  Accessible surface: 670.912  Positive charged surface: 313.635  Negative charged surface: 348.748  Volume: 378
  Hydrophobic surface: 496.554  Hydrophilic surface: 174.358
 
 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


MMs02773101
PUBCHEM-ZINC01116570