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


ENAMINE-ZINC06786749

 MMsINC code: MMs01696776
Type: Neutral
Formula: C15H11N3O2S
SMILES:   s1cc(nc1-c1cccnc1)-c1cc(C(=O)N)c(O)cc1
InChI:   InChI=1/C15H11N3O2S/c16-14(20)11-6-9(3-4-13(11)19)12-8-21-15(18-12)10-2-1-5-17-7-10/h1-8,19H,(H2,16,20)

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)=73.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.338 g/mol  logS: -3.96738  SlogP: 2.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00235068  Sterimol/B1: 2.16478  Sterimol/B2: 2.35079  Sterimol/B3: 5.1381
  Sterimol/B4: 5.20463  Sterimol/L: 15.4834 
 
 Surface and Volume Properties
  Accessible surface: 502.725  Positive charged surface: 289.035  Negative charged surface: 213.69  Volume: 264.625
  Hydrophobic surface: 337.195  Hydrophilic surface: 165.53
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.