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PUBCHEM-ZINC01988468

 MMsINC code: MMs02838004
Type: Neutral
Formula: C22H18ClN5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(Cc2ccccc2)C1=
O
InChI:   InChI=1/C22H18ClN5O4S/c1-14-11-12-24-22(25-14)27-33(31,32)17-9-7-16(8-10-17)26-19-18(23)20(29)28(21(19)30)13-15-5-3-2-4-6-15/h2-12,26H,13H2,1H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.936 g/mol  logS: -6.434  SlogP: 3.39242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0821319  Sterimol/B1: 2.05706  Sterimol/B2: 4.07574  Sterimol/B3: 4.48967
  Sterimol/B4: 9.978  Sterimol/L: 17.6761 
 
 Surface and Volume Properties
  Accessible surface: 729.552  Positive charged surface: 379.793  Negative charged surface: 349.758  Volume: 410.5
  Hydrophobic surface: 540.005  Hydrophilic surface: 189.547
 
 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.