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


SIAL-ZINC00389122

 MMsINC code: MMs03911874
Type: Neutral
Formula: C10H13N5O2S
SMILES:   S(C(C(OCC)=O)C)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C10H13N5O2S/c1-3-17-9(16)5(2)18-8-6-7(13-4-12-6)14-10(11)15-8/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)/t5-/m1/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)=19.7058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.313 g/mol  logS: -4.18981  SlogP: 0.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431617  Sterimol/B1: 2.52667  Sterimol/B2: 4.53908  Sterimol/B3: 4.75654
  Sterimol/B4: 4.85898  Sterimol/L: 15.678 
 
 Surface and Volume Properties
  Accessible surface: 488.673  Positive charged surface: 350.354  Negative charged surface: 138.319  Volume: 233.875
  Hydrophobic surface: 233.378  Hydrophilic surface: 255.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.