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


ASINEX-ZINC00087749

 MMsINC code: MMs00072657
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S(C1CC(=O)N(C1=O)c1cc(ccc1)C)c1nc(ccn1)C
InChI:   InChI=1/C16H15N3O2S/c1-10-4-3-5-12(8-10)19-14(20)9-13(15(19)21)22-16-17-7-6-11(2)18-16/h3-8,13H,9H2,1-2H3/t13-/m0/s1

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)=54.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -5.0067  SlogP: 2.51764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860025  Sterimol/B1: 2.92318  Sterimol/B2: 3.25296  Sterimol/B3: 4.99785
  Sterimol/B4: 6.11289  Sterimol/L: 16.5239 
 
 Surface and Volume Properties
  Accessible surface: 547.874  Positive charged surface: 324.541  Negative charged surface: 223.332  Volume: 288.375
  Hydrophobic surface: 432.222  Hydrophilic surface: 115.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.