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


CHEMDIV-ZINC06737127

 MMsINC code: MMs01005274
Type: Ionized
Formula: C20H22ClN4OS+
SMILES:   Clc1cc(NC(=O)c2sc3nc4CC[NH+](Cc4cc3c2N)C(C)C)ccc1
InChI:   InChI=1/C20H21ClN4OS/c1-11(2)25-7-6-16-12(10-25)8-15-17(22)18(27-20(15)24-16)19(26)23-14-5-3-4-13(21)9-14/h3-5,8-9,11H,6-7,10,22H2,1-2H3,(H,23,26)/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)=52.3212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.942 g/mol  logS: -5.80802  SlogP: 3.39997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182366  Sterimol/B1: 2.50024  Sterimol/B2: 3.58761  Sterimol/B3: 4.61116
  Sterimol/B4: 5.66099  Sterimol/L: 20.6407 
 
 Surface and Volume Properties
  Accessible surface: 653.904  Positive charged surface: 372.842  Negative charged surface: 275.895  Volume: 370.625
  Hydrophobic surface: 503.308  Hydrophilic surface: 150.596
 
 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:


MMs01005273
CHEMDIV-ZINC06737127