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


CHEMBRIDGE-ZINC00468767

 MMsINC code: MMs00625975
Type: Neutral
Formula: C16H16ClN3O2S
SMILES:   Clc1ccccc1NC(=S)N1CCN(CC1)C(=O)c1occc1
InChI:   InChI=1/C16H16ClN3O2S/c17-12-4-1-2-5-13(12)18-16(23)20-9-7-19(8-10-20)15(21)14-6-3-11-22-14/h1-6,11H,7-10H2,(H,18,23)

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)=136.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.842 g/mol  logS: -5.24496  SlogP: 3.0878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314911  Sterimol/B1: 2.66685  Sterimol/B2: 2.83526  Sterimol/B3: 4.01712
  Sterimol/B4: 5.92773  Sterimol/L: 18.0401 
 
 Surface and Volume Properties
  Accessible surface: 565.797  Positive charged surface: 298.686  Negative charged surface: 267.112  Volume: 307.375
  Hydrophobic surface: 474.13  Hydrophilic surface: 91.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.