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


ENAMINE-ZINC03382139

MMsINC code: MMs01407610

Type: Tautomer
Formula: C23H30ClN3O3S
SMILES:   Clc1ccccc1CNC(=O)CN1CCN(S(=O)(=O)c2c(C)c(cc(C)c2C)C)CC1
InChI:   InChI=1/C23H30ClN3O3S/c1-16-13-17(2)19(4)23(18(16)3)31(29,30)27-11-9-26(10-12-27)15-22(28)25-14-20-7-5-6-8-21(20)24/h5-8,13H,9-12,14-15H2,1-4H3,(H,25,28)

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)=156.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.03 g/mol  logS: -5.28871  SlogP: 3.46278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111593  Sterimol/B1: 2.06959  Sterimol/B2: 4.82892  Sterimol/B3: 6.20186
  Sterimol/B4: 7.26197  Sterimol/L: 19.0542 
 
 Surface and Volume Properties
  Accessible surface: 713.761  Positive charged surface: 425.102  Negative charged surface: 288.659  Volume: 430.75
  Hydrophobic surface: 626.514  Hydrophilic surface: 87.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs01407609
ENAMINE-ZINC03382139