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


PUBCHEM-ZINC05489372

 MMsINC code: MMs03284474
Type: Neutral
Formula: C12H11ClN4S
SMILES:   Clc1ncc(cc1)C\N=C(\SCC)/C(C#N)C#N
InChI:   InChI=1/C12H11ClN4S/c1-2-18-12(10(5-14)6-15)17-8-9-3-4-11(13)16-7-9/h3-4,7,10H,2,8H2,1H3/b17-12+

Download   format file 
Drug Similarity  |  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)=42.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.767 g/mol  logS: -3.45824  SlogP: 3.31637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152048  Sterimol/B1: 2.52518  Sterimol/B2: 3.99941  Sterimol/B3: 4.15661
  Sterimol/B4: 7.91923  Sterimol/L: 13.8664 
 
 Surface and Volume Properties
  Accessible surface: 508.094  Positive charged surface: 243.417  Negative charged surface: 264.678  Volume: 252.5
  Hydrophobic surface: 291.287  Hydrophilic surface: 216.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03284475
PUBCHEM-ZINC05489372