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PUBCHEM-ZINC01109894

 MMsINC code: MMs02771866
Type: Neutral
Formula: C22H20ClN3O5S
SMILES:   Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C22H20ClN3O5S/c1-14-11-18(23)20(12-19(14)31-13-21(24)27)32(29,30)26-17-9-7-16(8-10-17)25-22(28)15-5-3-2-4-6-15/h2-12,26H,13H2,1H3,(H2,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.937 g/mol  logS: -6.24041  SlogP: 3.56562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147896  Sterimol/B1: 2.12046  Sterimol/B2: 5.92662  Sterimol/B3: 6.88789
  Sterimol/B4: 7.58651  Sterimol/L: 16.3975 
 
 Surface and Volume Properties
  Accessible surface: 712.206  Positive charged surface: 377.225  Negative charged surface: 334.98  Volume: 408.25
  Hydrophobic surface: 491.067  Hydrophilic surface: 221.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.