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


IBS-ZINC00403544

 MMsINC code: MMs01735721
Type: Neutral
Formula: C13H12N4OS
SMILES:   S=C1NC(Cc2[nH]cnc2)C(=O)N1c1ccccc1
InChI:   InChI=1/C13H12N4OS/c18-12-11(6-9-7-14-8-15-9)16-13(19)17(12)10-4-2-1-3-5-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,19)/t11-/m1/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)=64.0877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -3.67982  SlogP: 1.24207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723772  Sterimol/B1: 3.22905  Sterimol/B2: 3.27726  Sterimol/B3: 3.51323
  Sterimol/B4: 5.14694  Sterimol/L: 15.2738 
 
 Surface and Volume Properties
  Accessible surface: 486.465  Positive charged surface: 294.307  Negative charged surface: 192.158  Volume: 245.75
  Hydrophobic surface: 321.34  Hydrophilic surface: 165.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01735722
IBS-ZINC00403544