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PUBCHEM-ZINC01063106

 MMsINC code: MMs02762864
Type: Neutral
Formula: C21H25ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NCc2ccccc2OC)ccc1OC
InChI:   InChI=1/C21H25ClN2O5S/c1-28-19-6-4-3-5-16(19)14-23-21(25)15-9-11-24(12-10-15)30(26,27)17-7-8-20(29-2)18(22)13-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.959 g/mol  logS: -4.38282  SlogP: 3.3407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805408  Sterimol/B1: 2.47477  Sterimol/B2: 3.38814  Sterimol/B3: 6.42396
  Sterimol/B4: 7.35154  Sterimol/L: 19.5724 
 
 Surface and Volume Properties
  Accessible surface: 723.266  Positive charged surface: 463.893  Negative charged surface: 259.374  Volume: 402.75
  Hydrophobic surface: 621.536  Hydrophilic surface: 101.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.