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


ASINEX-ZINC00414404

 MMsINC code: MMs00130488
Type: Neutral
Formula: C14H17N3O3S
SMILES:   S(CC(=O)NCc1occc1)C=1NC(=O)C(CC)=C(N=1)C
InChI:   InChI=1/C14H17N3O3S/c1-3-11-9(2)16-14(17-13(11)19)21-8-12(18)15-7-10-5-4-6-20-10/h4-6H,3,7-8H2,1-2H3,(H,15,18)(H,16,17,19)

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)=9.01589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.374 g/mol  logS: -4.24481  SlogP: 2.0652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299117  Sterimol/B1: 2.10699  Sterimol/B2: 3.06388  Sterimol/B3: 4.31667
  Sterimol/B4: 5.49658  Sterimol/L: 17.5662 
 
 Surface and Volume Properties
  Accessible surface: 569.483  Positive charged surface: 335.224  Negative charged surface: 234.259  Volume: 282.875
  Hydrophobic surface: 362.708  Hydrophilic surface: 206.775
 
 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.