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PUBCHEM-ZINC05226149

 MMsINC code: MMs03225618
Type: Neutral
Formula: C18H27ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(C)C)C(OCC(=O)NC(CC)CC)=O)cc1
InChI:   InChI=1/C18H27ClN2O5S/c1-5-14(6-2)20-16(22)11-26-18(23)17(12(3)4)21-27(24,25)15-9-7-13(19)8-10-15/h7-10,12,14,17,21H,5-6,11H2,1-4H3,(H,20,22)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=49.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.942 g/mol  logS: -4.3266  SlogP: 2.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715578  Sterimol/B1: 3.48173  Sterimol/B2: 3.85841  Sterimol/B3: 3.87777
  Sterimol/B4: 9.9515  Sterimol/L: 15.818 
 
 Surface and Volume Properties
  Accessible surface: 678.158  Positive charged surface: 393.225  Negative charged surface: 284.933  Volume: 381.375
  Hydrophobic surface: 490.725  Hydrophilic surface: 187.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.