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


PUBCHEM-ZINC04823709

 MMsINC code: MMs03175534
Type: Neutral
Formula: C10H11N5O2S
SMILES:   S1C(C2OC2C1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C10H11N5O2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(17-7)4(1-16)18-10/h2-4,6-7,10,16H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m0/s1

Download   format file 
Drug Similarity  |  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)=57.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.297 g/mol  logS: -2.50848  SlogP: -0.1223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557814  Sterimol/B1: 2.45228  Sterimol/B2: 3.26109  Sterimol/B3: 3.95202
  Sterimol/B4: 5.62433  Sterimol/L: 13.9239 
 
 Surface and Volume Properties
  Accessible surface: 442.008  Positive charged surface: 306.967  Negative charged surface: 135.041  Volume: 221.625
  Hydrophobic surface: 179.564  Hydrophilic surface: 262.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.