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


NANOSIN-ZINC01514135

 MMsINC code: MMs02198078
Type: Neutral
Formula: C9H6N4OS
SMILES:   S=C1N=C2Nc3c(cc(O)cc3)C2=NN1
InChI:   InChI=1/C9H6N4OS/c14-4-1-2-6-5(3-4)7-8(10-6)11-9(15)13-12-7/h1-3,14H,(H2,10,11,13,15)

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)=73.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.24 g/mol  logS: -3.41099  SlogP: 0.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00373118  Sterimol/B1: 2.16183  Sterimol/B2: 2.50417  Sterimol/B3: 3.46772
  Sterimol/B4: 4.3512  Sterimol/L: 13.2775 
 
 Surface and Volume Properties
  Accessible surface: 389.861  Positive charged surface: 198.521  Negative charged surface: 191.34  Volume: 180.25
  Hydrophobic surface: 135.459  Hydrophilic surface: 254.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.