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ENAMINE-ZINC06086650

MMsINC code: MMs01655288

Type: Neutral
Formula: C21H23NO5S
SMILES:   s1c(ccc1CC(=O)N1CCOCC1)C(=O)COC(=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H23NO5S/c1-14-9-15(2)11-16(10-14)21(25)27-13-18(23)19-4-3-17(28-19)12-20(24)22-5-7-26-8-6-22/h3-4,9-11H,5-8,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -5.16638  SlogP: 2.80591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261153  Sterimol/B1: 3.14338  Sterimol/B2: 3.22105  Sterimol/B3: 3.96014
  Sterimol/B4: 7.26954  Sterimol/L: 20.7818 
 
 Surface and Volume Properties
  Accessible surface: 703.445  Positive charged surface: 455.016  Negative charged surface: 248.429  Volume: 375.875
  Hydrophobic surface: 590.902  Hydrophilic surface: 112.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.