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


CHEMDIV-ZINC06737129

 MMsINC code: MMs01005278
Type: Ionized
Formula: C21H24ClN4OS+
SMILES:   Clc1cc(NC(=O)c2sc3nc4CC[NH+](Cc4cc3c2N)C(C)C)ccc1C
InChI:   InChI=1/C21H23ClN4OS/c1-11(2)26-7-6-17-13(10-26)8-15-18(23)19(28-21(15)25-17)20(27)24-14-5-4-12(3)16(22)9-14/h4-5,8-9,11H,6-7,10,23H2,1-3H3,(H,24,27)/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)=56.4322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.969 g/mol  logS: -5.96849  SlogP: 3.70839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155828  Sterimol/B1: 3.44917  Sterimol/B2: 3.66388  Sterimol/B3: 4.20986
  Sterimol/B4: 5.08379  Sterimol/L: 21.5725 
 
 Surface and Volume Properties
  Accessible surface: 681.87  Positive charged surface: 402.811  Negative charged surface: 274.091  Volume: 386.875
  Hydrophobic surface: 529.366  Hydrophilic surface: 152.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01005277
CHEMDIV-ZINC06737129