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PUBCHEM-ZINC01988223

 MMsINC code: MMs02837823
Type: Neutral
Formula: C20H20ClN5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)C1CCCCC1
InChI:   InChI=1/C20H20ClN5O4S/c21-16-17(19(28)26(18(16)27)14-5-2-1-3-6-14)24-13-7-9-15(10-8-13)31(29,30)25-20-22-11-4-12-23-20/h4,7-12,14,24H,1-3,5-6H2,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.93 g/mol  logS: -5.82385  SlogP: 2.9501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0984183  Sterimol/B1: 2.48324  Sterimol/B2: 3.51007  Sterimol/B3: 7.55484
  Sterimol/B4: 8.10669  Sterimol/L: 17.3861 
 
 Surface and Volume Properties
  Accessible surface: 687.378  Positive charged surface: 397.783  Negative charged surface: 289.595  Volume: 389.5
  Hydrophobic surface: 501.171  Hydrophilic surface: 186.207
 
 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.