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


NCID-ZINC04963923

 MMsINC code: MMs02420568
Type: Neutral
Formula: C12H12N6O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNc1ncnc2[nH]cnc12
InChI:   InChI=1/C12H12N6O2S/c13-21(19,20)9-3-1-8(2-4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,13,19,20)(H2,14,15,16,17,18)

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)=21.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.334 g/mol  logS: -3.57417  SlogP: 0.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534178  Sterimol/B1: 2.43026  Sterimol/B2: 4.14569  Sterimol/B3: 4.81743
  Sterimol/B4: 5.32409  Sterimol/L: 16.4417 
 
 Surface and Volume Properties
  Accessible surface: 515.158  Positive charged surface: 342.246  Negative charged surface: 172.912  Volume: 255.625
  Hydrophobic surface: 249.62  Hydrophilic surface: 265.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02420569
NCID-ZINC04963923