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


ENAMINE-ZINC03273691

 MMsINC code: MMs01344113
Type: Neutral
Formula: C24H24N2O5S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(OCC(=O)N1CCc2c(C1)cccc2)=O)C
InChI:   InChI=1/C24H24N2O5S/c1-32-13-11-20(26-22(28)18-8-4-5-9-19(18)23(26)29)24(30)31-15-21(27)25-12-10-16-6-2-3-7-17(16)14-25/h2-9,20H,10-15H2,1H3/t20-/m0/s1

Download   format file 
Drug Similarity  |  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)=87.1358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.531 g/mol  logS: -5.5549  SlogP: 2.79877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625911  Sterimol/B1: 2.25812  Sterimol/B2: 2.43303  Sterimol/B3: 5.57195
  Sterimol/B4: 10.4043  Sterimol/L: 19.0634 
 
 Surface and Volume Properties
  Accessible surface: 749.653  Positive charged surface: 436.173  Negative charged surface: 313.48  Volume: 416.5
  Hydrophobic surface: 586.815  Hydrophilic surface: 162.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.