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PUBCHEM-ZINC00667213

 MMsINC code: MMs02723547
Type: Neutral
Formula: C21H24ClN3O5S
SMILES:   Clc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C21H24ClN3O5S/c22-18-12-17(31(28,29)24-13-15-4-2-1-3-5-15)6-7-19(18)30-14-20(26)25-10-8-16(9-11-25)21(23)27/h1-7,12,16,24H,8-11,13-14H2,(H2,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.958 g/mol  logS: -4.42943  SlogP: 2.1876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548231  Sterimol/B1: 2.93906  Sterimol/B2: 3.86454  Sterimol/B3: 5.58405
  Sterimol/B4: 7.35452  Sterimol/L: 22.0338 
 
 Surface and Volume Properties
  Accessible surface: 743.866  Positive charged surface: 414.834  Negative charged surface: 329.032  Volume: 410.75
  Hydrophobic surface: 523.579  Hydrophilic surface: 220.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.