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


ENAMINE-ZINC03217225

 MMsINC code: MMs01310899
Type: Neutral
Formula: C25H27N3O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)Nc1cc(ccc1NCC)C(OCC)=O
InChI:   InChI=1/C25H27N3O5S/c1-4-26-22-15-14-19(25(30)33-5-2)17-23(22)27-24(29)18-10-9-13-21(16-18)34(31,32)28(3)20-11-7-6-8-12-20/h6-17,26H,4-5H2,1-3H3,(H,27,29)

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)=119.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.573 g/mol  logS: -5.9249  SlogP: 4.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451413  Sterimol/B1: 2.20221  Sterimol/B2: 4.77935  Sterimol/B3: 4.80316
  Sterimol/B4: 12.6435  Sterimol/L: 20.3314 
 
 Surface and Volume Properties
  Accessible surface: 799.841  Positive charged surface: 498.421  Negative charged surface: 301.421  Volume: 448
  Hydrophobic surface: 619.566  Hydrophilic surface: 180.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.