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


KEYORGANICS-ZINC01397884

 MMsINC code: MMs02104457
Type: Neutral
Formula: C10H9N3O2S
SMILES:   S(C1=CNC(=O)NC1=O)c1ccccc1N
InChI:   InChI=1/C10H9N3O2S/c11-6-3-1-2-4-7(6)16-8-5-12-10(15)13-9(8)14/h1-5H,11H2,(H2,12,13,14,15)

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)=35.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.267 g/mol  logS: -3.01522  SlogP: 1.0417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929203  Sterimol/B1: 2.72169  Sterimol/B2: 2.76502  Sterimol/B3: 4.24565
  Sterimol/B4: 5.63125  Sterimol/L: 12.7612 
 
 Surface and Volume Properties
  Accessible surface: 406.382  Positive charged surface: 219.851  Negative charged surface: 186.53  Volume: 199.25
  Hydrophobic surface: 182.456  Hydrophilic surface: 223.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.