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PUBCHEM-ZINC01988603

 MMsINC code: MMs02838074
Type: Neutral
Formula: C21H17ClN4O4S2
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)C(=O)N(C1=O)c1ccccc1CC
InChI:   InChI=1/C21H17ClN4O4S2/c1-2-13-5-3-4-6-16(13)26-19(27)17(22)18(20(26)28)24-14-7-9-15(10-8-14)32(29,30)25-21-23-11-12-31-21/h3-12,24H,2H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.976 g/mol  logS: -6.81903  SlogP: 4.05087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105082  Sterimol/B1: 3.36851  Sterimol/B2: 3.77223  Sterimol/B3: 6.96225
  Sterimol/B4: 7.46378  Sterimol/L: 16.6824 
 
 Surface and Volume Properties
  Accessible surface: 698.917  Positive charged surface: 331.201  Negative charged surface: 367.716  Volume: 402.25
  Hydrophobic surface: 496.867  Hydrophilic surface: 202.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.