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


CHEMBRIDGE-ZINC01069152

 MMsINC code: MMs00657749
Type: Neutral
Formula: C15H16ClN3OS
SMILES:   Clc1cnc(SCC)nc1C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C15H16ClN3OS/c1-4-21-15-17-8-11(16)13(19-15)14(20)18-12-7-9(2)5-6-10(12)3/h5-8H,4H2,1-3H3,(H,18,20)

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)=66.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.832 g/mol  logS: -5.72968  SlogP: 4.11114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239594  Sterimol/B1: 2.49475  Sterimol/B2: 3.67009  Sterimol/B3: 3.77086
  Sterimol/B4: 7.04983  Sterimol/L: 17.1503 
 
 Surface and Volume Properties
  Accessible surface: 575.475  Positive charged surface: 342.126  Negative charged surface: 233.349  Volume: 291.25
  Hydrophobic surface: 460.393  Hydrophilic surface: 115.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.