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


PUBCHEM-ZINC06694093

 MMsINC code: MMs03842069
Type: Neutral
Formula: C10H12N4O3S
SMILES:   S(C)C1=NC(=O)c2nc(cnc2N1)C(O)C(O)C
InChI:   InChI=1/C10H12N4O3S/c1-4(15)7(16)5-3-11-8-6(12-5)9(17)14-10(13-8)18-2/h3-4,7,15-16H,1-2H3,(H,11,13,14,17)/t4-,7-/m0/s1

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)=68.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.297 g/mol  logS: -1.2358  SlogP: 0.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262744  Sterimol/B1: 2.73108  Sterimol/B2: 3.01643  Sterimol/B3: 3.24954
  Sterimol/B4: 5.24763  Sterimol/L: 15.2583 
 
 Surface and Volume Properties
  Accessible surface: 458.923  Positive charged surface: 292.508  Negative charged surface: 166.415  Volume: 225.75
  Hydrophobic surface: 199.941  Hydrophilic surface: 258.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.