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


CHEMBRIDGE-ZINC04841919

 MMsINC code: MMs00799176
Type: Neutral
Formula: C12H11Cl2N3OS
SMILES:   Clc1cc(Cl)ccc1NC(=O)CSc1nccn1C
InChI:   InChI=1/C12H11Cl2N3OS/c1-17-5-4-15-12(17)19-7-11(18)16-10-3-2-8(13)6-9(10)14/h2-6H,7H2,1H3,(H,16,18)

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)=52.6876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.212 g/mol  logS: -4.97126  SlogP: 3.8169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159417  Sterimol/B1: 2.13682  Sterimol/B2: 2.4195  Sterimol/B3: 3.0688
  Sterimol/B4: 6.65537  Sterimol/L: 17.3948 
 
 Surface and Volume Properties
  Accessible surface: 528.795  Positive charged surface: 280.721  Negative charged surface: 248.074  Volume: 264.75
  Hydrophobic surface: 427.001  Hydrophilic surface: 101.794
 
 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.