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PUBCHEM-ZINC04858454

 MMsINC code: MMs03179188
Type: Neutral
Formula: C18H25ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCC1OCCC1
InChI:   InChI=1/C18H25ClN2O5S/c19-16-11-15(27(23,24)21-8-2-1-3-9-21)6-7-17(16)26-13-18(22)20-12-14-5-4-10-25-14/h6-7,11,14H,1-5,8-10,12-13H2,(H,20,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.926 g/mol  logS: -3.70485  SlogP: 2.1886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331168  Sterimol/B1: 2.99935  Sterimol/B2: 4.91249  Sterimol/B3: 4.97755
  Sterimol/B4: 5.39571  Sterimol/L: 20.9723 
 
 Surface and Volume Properties
  Accessible surface: 682.4  Positive charged surface: 449.736  Negative charged surface: 232.664  Volume: 369.375
  Hydrophobic surface: 567.151  Hydrophilic surface: 115.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.