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ENAMINE-ZINC03567373

MMsINC code: MMs01512192

Type: Neutral
Formula: C17H26N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC(CC)CC)c(cc1)C
InChI:   InChI=1/C17H26N2O4S/c1-4-14(5-2)18-17(20)16-12-15(7-6-13(16)3)24(21,22)19-8-10-23-11-9-19/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -3.26793  SlogP: 1.93432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137258  Sterimol/B1: 2.55942  Sterimol/B2: 5.11923  Sterimol/B3: 5.8481
  Sterimol/B4: 6.26816  Sterimol/L: 14.439 
 
 Surface and Volume Properties
  Accessible surface: 600.621  Positive charged surface: 416.936  Negative charged surface: 183.685  Volume: 333
  Hydrophobic surface: 479.745  Hydrophilic surface: 120.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.