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ENAMINE-ZINC03473872

MMsINC code: MMs01462474

Type: Neutral
Formula: C21H25NO5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(Oc1c(C)c(ccc1C)C)=O
InChI:   InChI=1/C21H25NO5S/c1-14-5-6-16(3)20(17(14)4)27-21(23)18-8-7-15(2)19(13-18)28(24,25)22-9-11-26-12-10-22/h5-8,13H,9-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.499 g/mol  logS: -4.65931  SlogP: 3.16038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736877  Sterimol/B1: 2.77231  Sterimol/B2: 3.87351  Sterimol/B3: 5.50407
  Sterimol/B4: 5.67189  Sterimol/L: 18.3183 
 
 Surface and Volume Properties
  Accessible surface: 649.237  Positive charged surface: 403.06  Negative charged surface: 246.177  Volume: 374.875
  Hydrophobic surface: 563.461  Hydrophilic surface: 85.776
 
 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.