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PUBCHEM-ZINC01074152

 MMsINC code: MMs02764587
Type: Neutral
Formula: C22H17ClN4O3S
SMILES:   Clc1cc2c(nc(cc2C(=O)NCc2ccc(S(=O)(=O)N)cc2)-c2ncccc2)cc1
InChI:   InChI=1/C22H17ClN4O3S/c23-15-6-9-19-17(11-15)18(12-21(27-19)20-3-1-2-10-25-20)22(28)26-13-14-4-7-16(8-5-14)31(24,29)30/h1-12H,13H2,(H,26,28)(H2,24,29,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.922 g/mol  logS: -5.95419  SlogP: 3.794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318212  Sterimol/B1: 3.1075  Sterimol/B2: 3.61953  Sterimol/B3: 3.73032
  Sterimol/B4: 12.023  Sterimol/L: 18.4621 
 
 Surface and Volume Properties
  Accessible surface: 715.924  Positive charged surface: 361.229  Negative charged surface: 349.159  Volume: 390
  Hydrophobic surface: 512.665  Hydrophilic surface: 203.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02764588
PUBCHEM-ZINC01074152