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PUBCHEM-ZINC06421335

 MMsINC code: MMs03723143
Type: Neutral
Formula: C18H27ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)NCCCOC)C2CCCCC2)cc1
InChI:   InChI=1/C18H27ClN2O4S/c1-25-13-5-12-20-18(22)14-21(16-6-3-2-4-7-16)26(23,24)17-10-8-15(19)9-11-17/h8-11,16H,2-7,12-14H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.943 g/mol  logS: -4.02085  SlogP: 2.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143781  Sterimol/B1: 3.71966  Sterimol/B2: 4.35977  Sterimol/B3: 5.43754
  Sterimol/B4: 8.69676  Sterimol/L: 16.3169 
 
 Surface and Volume Properties
  Accessible surface: 652.343  Positive charged surface: 436.594  Negative charged surface: 215.749  Volume: 367.125
  Hydrophobic surface: 563.1  Hydrophilic surface: 89.243
 
 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.