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


ASINEX-ZINC01409737

 MMsINC code: MMs00253581
Type: Tautomer
Formula: C14H14ClN3O3S
SMILES:   Clc1c2nc(sc2ccc1)NC(=O)\C=C(\O)/N1CCOCC1
InChI:   InChI=1/C14H14ClN3O3S/c15-9-2-1-3-10-13(9)17-14(22-10)16-11(19)8-12(20)18-4-6-21-7-5-18/h1-3,8,20H,4-7H2,(H,16,17,19)/b12-8+

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)=78.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.803 g/mol  logS: -4.03334  SlogP: 2.6198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521864  Sterimol/B1: 2.71046  Sterimol/B2: 3.56564  Sterimol/B3: 3.62154
  Sterimol/B4: 6.33889  Sterimol/L: 15.6478 
 
 Surface and Volume Properties
  Accessible surface: 538.186  Positive charged surface: 327.51  Negative charged surface: 210.676  Volume: 285
  Hydrophobic surface: 410.335  Hydrophilic surface: 127.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00253577
ASINEX-ZINC01409737