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


ENAMINE-ZINC05511543

 MMsINC code: MMs01618660
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC(N1CCCCC1)c1occc1
InChI:   InChI=1/C20H27N3O4S/c1-22(2)28(25,26)17-10-8-16(9-11-17)20(24)21-15-18(19-7-6-14-27-19)23-12-4-3-5-13-23/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,21,24)/t18-/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)=66.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.61608  SlogP: 2.5824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798836  Sterimol/B1: 2.10361  Sterimol/B2: 4.84589  Sterimol/B3: 5.26462
  Sterimol/B4: 6.01006  Sterimol/L: 18.5519 
 
 Surface and Volume Properties
  Accessible surface: 672.125  Positive charged surface: 448.076  Negative charged surface: 224.049  Volume: 381.75
  Hydrophobic surface: 578.36  Hydrophilic surface: 93.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01618661
ENAMINE-ZINC05511543