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


ASINEX-ZINC00421403

 MMsINC code: MMs00133673
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S(CC(OC)=O)c1nnc(n1C)-c1ccc(cc1)C
InChI:   InChI=1/C13H15N3O2S/c1-9-4-6-10(7-5-9)12-14-15-13(16(12)2)19-8-11(17)18-3/h4-7H,8H2,1-3H3

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)=53.0704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -5.06828  SlogP: 2.41482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0104837  Sterimol/B1: 2.49715  Sterimol/B2: 2.50478  Sterimol/B3: 3.81718
  Sterimol/B4: 4.11413  Sterimol/L: 18.5286 
 
 Surface and Volume Properties
  Accessible surface: 523.467  Positive charged surface: 341.643  Negative charged surface: 181.824  Volume: 261.625
  Hydrophobic surface: 406.108  Hydrophilic surface: 117.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.