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


ENAMINE-ZINC03318023

 MMsINC code: MMs01368291
Type: Neutral
Formula: C23H29N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc(ccc1)C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C23H29N3O5S/c1-24-9-11-26(12-10-24)32(28,29)20-6-4-5-18(13-20)23(27)25-8-7-17-14-21(30-2)22(31-3)15-19(17)16-25/h4-6,13-15H,7-12,16H2,1-3H3

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)=132.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.567 g/mol  logS: -3.43784  SlogP: 2.10477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233849  Sterimol/B1: 2.2426  Sterimol/B2: 3.5011  Sterimol/B3: 5.91249
  Sterimol/B4: 9.59336  Sterimol/L: 15.5496 
 
 Surface and Volume Properties
  Accessible surface: 711.293  Positive charged surface: 544.089  Negative charged surface: 167.204  Volume: 424.125
  Hydrophobic surface: 600.549  Hydrophilic surface: 110.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs01368292
ENAMINE-ZINC03318023