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


NCID-ZINC01603751

 MMsINC code: MMs02256383
Type: Neutral
Formula: C9H9N5O2S
SMILES:   S(C(=O)C)c1nc(nc2[nH]cnc12)NC(=O)C
InChI:   InChI=1/C9H9N5O2S/c1-4(15)12-9-13-7-6(10-3-11-7)8(14-9)17-5(2)16/h3H,1-2H3,(H2,10,11,12,13,14,15)

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)=49.0387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.27 g/mol  logS: -4.01046  SlogP: 0.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164698  Sterimol/B1: 2.11383  Sterimol/B2: 2.37518  Sterimol/B3: 2.51198
  Sterimol/B4: 8.77037  Sterimol/L: 12.713 
 
 Surface and Volume Properties
  Accessible surface: 431.602  Positive charged surface: 299.177  Negative charged surface: 132.425  Volume: 208.75
  Hydrophobic surface: 247.144  Hydrophilic surface: 184.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.