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


PUBCHEM-ZINC06215319

 MMsINC code: MMs03617323
Type: Neutral
Formula: C16H13N3OS
SMILES:   s1cc(nc1NC(=O)c1ccncc1)-c1ccc(cc1)C
InChI:   InChI=1/C16H13N3OS/c1-11-2-4-12(5-3-11)14-10-21-16(18-14)19-15(20)13-6-8-17-9-7-13/h2-10H,1H3,(H,18,19,20)

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)=63.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -4.4372  SlogP: 3.76582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00209149  Sterimol/B1: 2.18618  Sterimol/B2: 2.51222  Sterimol/B3: 3.44211
  Sterimol/B4: 5.74679  Sterimol/L: 18.2358 
 
 Surface and Volume Properties
  Accessible surface: 536.712  Positive charged surface: 310.123  Negative charged surface: 226.588  Volume: 278.625
  Hydrophobic surface: 457.625  Hydrophilic surface: 79.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.