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ENAMINE-ZINC03354780

 MMsINC code: MMs01391966
Type: Neutral
Formula: C17H26N2O5S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)NCCCOC
InChI:   InChI=1/C17H26N2O5S/c1-13-11-19(12-14(2)24-13)25(21,22)16-7-5-15(6-8-16)17(20)18-9-4-10-23-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,18,20)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.47 g/mol  logS: -2.73488  SlogP: 1.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418716  Sterimol/B1: 2.12272  Sterimol/B2: 3.80185  Sterimol/B3: 4.95284
  Sterimol/B4: 8.0005  Sterimol/L: 20.4861 
 
 Surface and Volume Properties
  Accessible surface: 661.189  Positive charged surface: 462.677  Negative charged surface: 198.512  Volume: 347.875
  Hydrophobic surface: 501.263  Hydrophilic surface: 159.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.