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


ENAMINE-ZINC03314830

 MMsINC code: MMs01366238
Type: Neutral
Formula: C27H29ClN2O4S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(OCC)cc1)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C27H29ClN2O4S/c1-2-34-22-14-16-23(17-15-22)35(32,33)30(18-21-9-4-6-12-25(21)28)19-27(31)29-26-13-7-10-20-8-3-5-11-24(20)26/h3-6,8-9,11-12,14-17,26H,2,7,10,13,18-19H2,1H3,(H,29,31)/t26-/m1/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)=104.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.058 g/mol  logS: -7.01955  SlogP: 5.48527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187257  Sterimol/B1: 3.79555  Sterimol/B2: 5.65536  Sterimol/B3: 5.74776
  Sterimol/B4: 9.14764  Sterimol/L: 18.0136 
 
 Surface and Volume Properties
  Accessible surface: 760.848  Positive charged surface: 453.171  Negative charged surface: 307.677  Volume: 471.75
  Hydrophobic surface: 664.976  Hydrophilic surface: 95.872
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.