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PUBCHEM-ZINC01988466

 MMsINC code: MMs02838002
Type: Neutral
Formula: C22H18ClN5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1cc(ccc
1)C
InChI:   InChI=1/C22H18ClN5O4S/c1-13-4-3-5-16(12-13)28-20(29)18(23)19(21(28)30)26-15-6-8-17(9-7-15)33(31,32)27-22-24-11-10-14(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)=64.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.936 g/mol  logS: -6.96388  SlogP: 3.43884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117827  Sterimol/B1: 3.28933  Sterimol/B2: 4.85253  Sterimol/B3: 6.33344
  Sterimol/B4: 7.71802  Sterimol/L: 18.4934 
 
 Surface and Volume Properties
  Accessible surface: 725.05  Positive charged surface: 369.718  Negative charged surface: 355.332  Volume: 407.75
  Hydrophobic surface: 545.962  Hydrophilic surface: 179.088
 
 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.