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PUBCHEM-ZINC01988495

 MMsINC code: MMs02838030
Type: Neutral
Formula: C22H18ClN5O5S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1cc(OC)
ccc1
InChI:   InChI=1/C22H18ClN5O5S/c1-13-10-11-24-22(25-13)27-34(31,32)17-8-6-14(7-9-17)26-19-18(23)20(29)28(21(19)30)15-4-3-5-16(12-15)33-2/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)=74.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.935 g/mol  logS: -6.54034  SlogP: 3.13902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0711836  Sterimol/B1: 2.01844  Sterimol/B2: 2.83015  Sterimol/B3: 6.57485
  Sterimol/B4: 10.7598  Sterimol/L: 19.397 
 
 Surface and Volume Properties
  Accessible surface: 739.432  Positive charged surface: 404.718  Negative charged surface: 334.714  Volume: 415.625
  Hydrophobic surface: 547.192  Hydrophilic surface: 192.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.