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


ENAMINE-ZINC06578386

 MMsINC code: MMs01676142
Type: Ionized
Formula: C19H23ClN4OS+2
SMILES:   Clc1sc(cc1)C[NH+]1CC[NH+](CC1)C(C)C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C19H21ClN4OS/c1-13(18-21-16-5-3-2-4-15(16)19(25)22-18)24-10-8-23(9-11-24)12-14-6-7-17(20)26-14/h2-7,13H,8-12H2,1H3,(H,21,22,25)/p+2/t13-/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)=101.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.939 g/mol  logS: -5.03462  SlogP: 0.8134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934408  Sterimol/B1: 2.21325  Sterimol/B2: 3.68936  Sterimol/B3: 5.18331
  Sterimol/B4: 8.59723  Sterimol/L: 18.0501 
 
 Surface and Volume Properties
  Accessible surface: 642.319  Positive charged surface: 377.082  Negative charged surface: 265.237  Volume: 366.25
  Hydrophobic surface: 521.551  Hydrophilic surface: 120.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs01676140
ENAMINE-ZINC06578386