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


ENAMINE-ZINC05636332

 MMsINC code: MMs01629772
Type: Neutral
Formula: C19H22ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC(C)c2ccncc2)cc1
InChI:   InChI=1/C19H22ClN3O3S/c1-14(15-6-10-21-11-7-15)22-19(24)16-8-12-23(13-9-16)27(25,26)18-4-2-17(20)3-5-18/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,22,24)/t14-/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)=44.6077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.922 g/mol  logS: -3.35113  SlogP: 3.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060165  Sterimol/B1: 2.68913  Sterimol/B2: 2.96376  Sterimol/B3: 5.12821
  Sterimol/B4: 6.3064  Sterimol/L: 19.9482 
 
 Surface and Volume Properties
  Accessible surface: 653.97  Positive charged surface: 381.491  Negative charged surface: 272.479  Volume: 364.375
  Hydrophobic surface: 535.883  Hydrophilic surface: 118.087
 
 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: no related molecules available.