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


MAYBRIDGE-ZINC00144272

 MMsINC code: MMs02140234
Type: Neutral
Formula: C11H13ClN2S
SMILES:   Clc1ccccc1CSC=1NCCCN=1
InChI:   InChI=1/C11H13ClN2S/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11/h1-2,4-5H,3,6-8H2,(H,13,14)

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)=4.20621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.758 g/mol  logS: -3.75852  SlogP: 3.1889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754588  Sterimol/B1: 2.4186  Sterimol/B2: 3.42517  Sterimol/B3: 3.80315
  Sterimol/B4: 5.93296  Sterimol/L: 14.394 
 
 Surface and Volume Properties
  Accessible surface: 452.995  Positive charged surface: 280.873  Negative charged surface: 172.122  Volume: 222.625
  Hydrophobic surface: 373.096  Hydrophilic surface: 79.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.