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


ASINEX-ZINC02869591

 MMsINC code: MMs00279873
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C16H15N3O2S/c1-2-19-15(14-9-6-10-21-14)17-18-16(19)22-11-13(20)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3

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)=48.1243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -6.1801  SlogP: 3.7994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132814  Sterimol/B1: 2.10337  Sterimol/B2: 2.45901  Sterimol/B3: 3.4298
  Sterimol/B4: 7.09279  Sterimol/L: 18.2033 
 
 Surface and Volume Properties
  Accessible surface: 560.382  Positive charged surface: 298.045  Negative charged surface: 262.337  Volume: 291.125
  Hydrophobic surface: 438.919  Hydrophilic surface: 121.463
 
 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.