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IBS-ZINC02205567

 MMsINC code: MMs01802312
Type: Neutral
Formula: C23H23ClN2O5S
SMILES:   Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(S(=O)(=O)N3CCC(CC3)C)cc2)cc1C
InChI:   InChI=1/C23H23ClN2O5S/c1-14-7-9-26(10-8-14)32(29,30)17-5-3-16(4-6-17)25-23(28)22-13-20(27)18-12-19(24)15(2)11-21(18)31-22/h3-6,11-14H,7-10H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.965 g/mol  logS: -6.85471  SlogP: 4.16672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0607111  Sterimol/B1: 3.26768  Sterimol/B2: 3.42527  Sterimol/B3: 5.69381
  Sterimol/B4: 7.08212  Sterimol/L: 20.2868 
 
 Surface and Volume Properties
  Accessible surface: 718.444  Positive charged surface: 404.848  Negative charged surface: 313.597  Volume: 415.5
  Hydrophobic surface: 554.823  Hydrophilic surface: 163.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.