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


ASINEX-ZINC00412872

 MMsINC code: MMs00129824
Type: Neutral
Formula: C14H14ClN3O2S
SMILES:   Clc1cc(NC(=O)c2sc(nc2C)NC(=O)CC)ccc1
InChI:   InChI=1/C14H14ClN3O2S/c1-3-11(19)18-14-16-8(2)12(21-14)13(20)17-10-6-4-5-9(15)7-10/h4-7H,3H2,1-2H3,(H,17,20)(H,16,18,19)

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)=49.4878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.804 g/mol  logS: -4.43806  SlogP: 3.70572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021303  Sterimol/B1: 2.5284  Sterimol/B2: 3.14849  Sterimol/B3: 3.36928
  Sterimol/B4: 7.90437  Sterimol/L: 17.2022 
 
 Surface and Volume Properties
  Accessible surface: 565.344  Positive charged surface: 306.111  Negative charged surface: 259.233  Volume: 282.25
  Hydrophobic surface: 437.407  Hydrophilic surface: 127.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.