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


MAYBRIDGE-ZINC01045230

 MMsINC code: MMs02155938
Type: Neutral
Formula: C15H11Cl2N3OS
SMILES:   Clc1c(\N=C\2/SCC(=O)N/2Cc2cccnc2)cccc1Cl
InChI:   InChI=1/C15H11Cl2N3OS/c16-11-4-1-5-12(14(11)17)19-15-20(13(21)9-22-15)8-10-3-2-6-18-7-10/h1-7H,8-9H2/b19-15-

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)=53.7578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.245 g/mol  logS: -5.13808  SlogP: 4.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144257  Sterimol/B1: 2.4643  Sterimol/B2: 4.55874  Sterimol/B3: 5.70842
  Sterimol/B4: 6.14926  Sterimol/L: 14.6139 
 
 Surface and Volume Properties
  Accessible surface: 533.131  Positive charged surface: 269.832  Negative charged surface: 263.299  Volume: 291.625
  Hydrophobic surface: 440.961  Hydrophilic surface: 92.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.