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ENAMINE-ZINC03338337

 MMsINC code: MMs01381359
Type: Neutral
Formula: C22H25NO5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(OC(=O)c1ccccc1C)C
InChI:   InChI=1/C22H25NO5S/c1-4-27-22(26)18-16-11-7-8-12-17(16)29-20(18)23-19(24)14(3)28-21(25)15-10-6-5-9-13(15)2/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3,(H,23,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=103.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.51 g/mol  logS: -6.32693  SlogP: 4.29596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483577  Sterimol/B1: 2.17788  Sterimol/B2: 2.50885  Sterimol/B3: 5.60453
  Sterimol/B4: 10.3335  Sterimol/L: 18.8636 
 
 Surface and Volume Properties
  Accessible surface: 718.119  Positive charged surface: 461.661  Negative charged surface: 256.457  Volume: 391.875
  Hydrophobic surface: 596.554  Hydrophilic surface: 121.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.