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PUBCHEM-ZINC01988229

 MMsINC code: MMs02837829
Type: Neutral
Formula: C22H18ClN5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(CCc2ccccc2)C1=O
InChI:   InChI=1/C22H18ClN5O4S/c23-18-19(21(30)28(20(18)29)14-11-15-5-2-1-3-6-15)26-16-7-9-17(10-8-16)33(31,32)27-22-24-12-4-13-25-22/h1-10,12-13,26H,11,14H2,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.936 g/mol  logS: -6.18208  SlogP: 2.86007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123833  Sterimol/B1: 3.18767  Sterimol/B2: 3.87218  Sterimol/B3: 6.56039
  Sterimol/B4: 7.66818  Sterimol/L: 17.5358 
 
 Surface and Volume Properties
  Accessible surface: 729.873  Positive charged surface: 379.783  Negative charged surface: 350.09  Volume: 411.125
  Hydrophobic surface: 534.846  Hydrophilic surface: 195.027
 
 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.