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


ENAMINE-ZINC06582445

 MMsINC code: MMs01677168
Type: Neutral
Formula: C16H19ClN6OS
SMILES:   Clc1cc2[nH]c(SCC(=O)NCCCn3nc(cc3C)C)nc2nc1
InChI:   InChI=1/C16H19ClN6OS/c1-10-6-11(2)23(22-10)5-3-4-18-14(24)9-25-16-20-13-7-12(17)8-19-15(13)21-16/h6-8H,3-5,9H2,1-2H3,(H,18,24)(H,19,20,21)

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)=42.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.888 g/mol  logS: -5.26644  SlogP: 2.98964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364781  Sterimol/B1: 2.31338  Sterimol/B2: 2.55009  Sterimol/B3: 5.57039
  Sterimol/B4: 6.65068  Sterimol/L: 22.492 
 
 Surface and Volume Properties
  Accessible surface: 672.557  Positive charged surface: 404.804  Negative charged surface: 267.753  Volume: 341.125
  Hydrophobic surface: 487.311  Hydrophilic surface: 185.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.