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


CHEMDIV-ZINC06810536

 MMsINC code: MMs01038222
Type: Neutral
Formula: C16H15ClN4OS2
SMILES:   Clc1cnc(SCCC)nc1C(=O)Nc1sc2cc(ccc2n1)C
InChI:   InChI=1/C16H15ClN4OS2/c1-3-6-23-15-18-8-10(17)13(20-15)14(22)21-16-19-11-5-4-9(2)7-12(11)24-16/h4-5,7-8H,3,6H2,1-2H3,(H,19,21,22)

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)=51.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.908 g/mol  logS: -7.05783  SlogP: 4.80252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00496321  Sterimol/B1: 2.37469  Sterimol/B2: 2.51321  Sterimol/B3: 3.10325
  Sterimol/B4: 6.86312  Sterimol/L: 21.1707 
 
 Surface and Volume Properties
  Accessible surface: 636.56  Positive charged surface: 359.615  Negative charged surface: 276.945  Volume: 329.25
  Hydrophobic surface: 480.178  Hydrophilic surface: 156.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.