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


ENAMINE-ZINC03305260

 MMsINC code: MMs01360702
Type: Ionized
Formula: C18H22ClN4OS+
SMILES:   Clc1ccc(-n2nc(c3cc(sc23)C(=O)NCCC[NH+](C)C)C)cc1
InChI:   InChI=1/C18H21ClN4OS/c1-12-15-11-16(17(24)20-9-4-10-22(2)3)25-18(15)23(21-12)14-7-5-13(19)6-8-14/h5-8,11H,4,9-10H2,1-3H3,(H,20,24)/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)=58.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.92 g/mol  logS: -5.22572  SlogP: 2.31322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294294  Sterimol/B1: 1.98495  Sterimol/B2: 3.42366  Sterimol/B3: 3.80677
  Sterimol/B4: 10.3395  Sterimol/L: 19.3669 
 
 Surface and Volume Properties
  Accessible surface: 665.016  Positive charged surface: 405.747  Negative charged surface: 254.341  Volume: 354.625
  Hydrophobic surface: 551.741  Hydrophilic surface: 113.275
 
 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:


MMs01360701
ENAMINE-ZINC03305260