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PUBCHEM-ZINC01460006

 MMsINC code: MMs02808584
Type: Neutral
Formula: C17H23ClN2O4S
SMILES:   Clc1cc(C)c(S(=O)(=O)N2CCN(CC2)C(=O)C2OCCC2)cc1C
InChI:   InChI=1/C17H23ClN2O4S/c1-12-11-16(13(2)10-14(12)18)25(22,23)20-7-5-19(6-8-20)17(21)15-4-3-9-24-15/h10-11,15H,3-9H2,1-2H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.9 g/mol  logS: -3.26411  SlogP: 1.96874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116975  Sterimol/B1: 2.08941  Sterimol/B2: 4.048  Sterimol/B3: 4.79232
  Sterimol/B4: 7.13043  Sterimol/L: 16.3503 
 
 Surface and Volume Properties
  Accessible surface: 594.092  Positive charged surface: 360.253  Negative charged surface: 233.839  Volume: 339.75
  Hydrophobic surface: 495.614  Hydrophilic surface: 98.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.