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PUBCHEM-ZINC01988237

 MMsINC code: MMs02837837
Type: Neutral
Formula: C22H16ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1ccccc1C(O
C)=O
InChI:   InChI=1/C22H16ClN5O6S/c1-34-21(31)15-5-2-3-6-16(15)28-19(29)17(23)18(20(28)30)26-13-7-9-14(10-8-13)35(32,33)27-22-24-11-4-12-25-22/h2-12,26H,1H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.918 g/mol  logS: -6.5583  SlogP: 2.6086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0851959  Sterimol/B1: 3.32213  Sterimol/B2: 4.63279  Sterimol/B3: 5.95295
  Sterimol/B4: 8.07363  Sterimol/L: 18.6902 
 
 Surface and Volume Properties
  Accessible surface: 740.607  Positive charged surface: 403.433  Negative charged surface: 337.174  Volume: 418.125
  Hydrophobic surface: 531.995  Hydrophilic surface: 208.612
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.