logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03381979

 MMsINC code: MMs01407519
Type: Neutral
Formula: C24H25NO3S
SMILES:   s1c2CCC(Cc2cc1C(OCC(=O)N(CC)c1c2c(ccc1)cccc2)=O)C
InChI:   InChI=1/C24H25NO3S/c1-3-25(20-10-6-8-17-7-4-5-9-19(17)20)23(26)15-28-24(27)22-14-18-13-16(2)11-12-21(18)29-22/h4-10,14,16H,3,11-13,15H2,1-2H3/t16-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=113.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -7.27284  SlogP: 5.23594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613962  Sterimol/B1: 2.54643  Sterimol/B2: 3.92205  Sterimol/B3: 6.05274
  Sterimol/B4: 7.06164  Sterimol/L: 20.1034 
 
 Surface and Volume Properties
  Accessible surface: 687.411  Positive charged surface: 416.908  Negative charged surface: 262.992  Volume: 394.625
  Hydrophobic surface: 579.454  Hydrophilic surface: 107.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.