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PUBCHEM-ZINC01988230

 MMsINC code: MMs02837830
Type: Neutral
Formula: C22H18ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1cc(OC)ccc
1OC
InChI:   InChI=1/C22H18ClN5O6S/c1-33-14-6-9-17(34-2)16(12-14)28-20(29)18(23)19(21(28)30)26-13-4-7-15(8-5-13)35(31,32)27-22-24-10-3-11-25-22/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)=95.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.934 g/mol  logS: -6.27733  SlogP: 2.8392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.090796  Sterimol/B1: 2.54142  Sterimol/B2: 4.05828  Sterimol/B3: 6.67438
  Sterimol/B4: 9.80782  Sterimol/L: 17.312 
 
 Surface and Volume Properties
  Accessible surface: 752.549  Positive charged surface: 446.609  Negative charged surface: 305.94  Volume: 426.375
  Hydrophobic surface: 546.687  Hydrophilic surface: 205.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.