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PUBCHEM-ZINC02736896

 MMsINC code: MMs02913650
Type: Neutral
Formula: C18H26N2O5S
SMILES:   s1c(C(=O)N(CC)CC)c(C)c(C(OCC)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C18H26N2O5S/c1-5-20(6-2)17(22)14-11(4)13(18(23)24-7-3)16(26-14)19-15(21)12-9-8-10-25-12/h12H,5-10H2,1-4H3,(H,19,21)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -3.96389  SlogP: 2.83272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792409  Sterimol/B1: 2.55356  Sterimol/B2: 4.7689  Sterimol/B3: 5.48703
  Sterimol/B4: 8.48551  Sterimol/L: 15.8367 
 
 Surface and Volume Properties
  Accessible surface: 658.545  Positive charged surface: 469.783  Negative charged surface: 188.761  Volume: 356.375
  Hydrophobic surface: 503.694  Hydrophilic surface: 154.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.