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PUBCHEM-ZINC01988499

 MMsINC code: MMs02838034
Type: Neutral
Formula: C22H17Cl2N5O5S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1cc(Cl)
ccc1OC
InChI:   InChI=1/C22H17Cl2N5O5S/c1-12-9-10-25-22(26-12)28-35(32,33)15-6-4-14(5-7-15)27-19-18(24)20(30)29(21(19)31)16-11-13(23)3-8-17(16)34-2/h3-11,27H,1-2H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.38 g/mol  logS: -7.27463  SlogP: 3.79242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15752  Sterimol/B1: 2.07713  Sterimol/B2: 4.0235  Sterimol/B3: 6.54898
  Sterimol/B4: 10.2276  Sterimol/L: 16.706 
 
 Surface and Volume Properties
  Accessible surface: 766.994  Positive charged surface: 378.52  Negative charged surface: 388.474  Volume: 433.625
  Hydrophobic surface: 576.902  Hydrophilic surface: 190.092
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.