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


MAYBRIDGE-ZINC00123562

 MMsINC code: MMs02135718
Type: Neutral
Formula: C16H13ClN4OS
SMILES:   Clc1ccc(cc1)C(=O)n1nc(C)c(Sc2ncccn2)c1C
InChI:   InChI=1/C16H13ClN4OS/c1-10-14(23-16-18-8-3-9-19-16)11(2)21(20-10)15(22)12-4-6-13(17)7-5-12/h3-9H,1-2H3

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)=89.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.826 g/mol  logS: -5.58107  SlogP: 3.78304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131827  Sterimol/B1: 2.12819  Sterimol/B2: 2.80478  Sterimol/B3: 5.78541
  Sterimol/B4: 7.16395  Sterimol/L: 17.1027 
 
 Surface and Volume Properties
  Accessible surface: 565.377  Positive charged surface: 300.866  Negative charged surface: 264.511  Volume: 305.375
  Hydrophobic surface: 508.631  Hydrophilic surface: 56.746
 
 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: no related molecules available.