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


CHEMBRIDGE-ZINC04306280

 MMsINC code: MMs00767796
Type: Ionized
Formula: C19H25ClN3OS+
SMILES:   Clc1cc(ccc1C)Cc1sc(nc1)NC(=O)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C19H24ClN3OS/c1-13-5-7-23(8-6-13)12-18(24)22-19-21-11-16(25-19)9-15-4-3-14(2)17(20)10-15/h3-4,10-11,13H,5-9,12H2,1-2H3,(H,21,22,24)/p+1

Download   format file 
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)=42.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.948 g/mol  logS: -5.05182  SlogP: 2.94899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04703  Sterimol/B1: 2.26881  Sterimol/B2: 3.9885  Sterimol/B3: 4.77338
  Sterimol/B4: 6.55049  Sterimol/L: 20.9029 
 
 Surface and Volume Properties
  Accessible surface: 668.433  Positive charged surface: 440.029  Negative charged surface: 228.404  Volume: 364.75
  Hydrophobic surface: 562.779  Hydrophilic surface: 105.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00767795
CHEMBRIDGE-ZINC04306280