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PUBCHEM-ZINC01988467

 MMsINC code: MMs02838003
Type: Neutral
Formula: C22H18ClN5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1ccccc1
C
InChI:   InChI=1/C22H18ClN5O4S/c1-13-5-3-4-6-17(13)28-20(29)18(23)19(21(28)30)26-15-7-9-16(10-8-15)33(31,32)27-22-24-12-11-14(2)25-22/h3-12,26H,1-2H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.936 g/mol  logS: -6.65043  SlogP: 3.43884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11235  Sterimol/B1: 4.68592  Sterimol/B2: 5.50186  Sterimol/B3: 5.67086
  Sterimol/B4: 6.17594  Sterimol/L: 18.1897 
 
 Surface and Volume Properties
  Accessible surface: 723.326  Positive charged surface: 358.526  Negative charged surface: 364.801  Volume: 411.125
  Hydrophobic surface: 542.076  Hydrophilic surface: 181.25
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.