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


ASINEX-ZINC00804337

 MMsINC code: MMs00171791
Type: Neutral
Formula: C12H21N5O2S
SMILES:   S(CC(OC)=O)c1nc(nc(n1)NC(C)(C)C)N(C)C
InChI:   InChI=1/C12H21N5O2S/c1-12(2,3)16-9-13-10(17(4)5)15-11(14-9)20-7-8(18)19-6/h7H2,1-6H3,(H,13,14,15,16)

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)=-18.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.399 g/mol  logS: -4.39049  SlogP: 1.4131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0569422  Sterimol/B1: 2.37465  Sterimol/B2: 4.00153  Sterimol/B3: 4.87458
  Sterimol/B4: 7.21069  Sterimol/L: 15.5497 
 
 Surface and Volume Properties
  Accessible surface: 548.267  Positive charged surface: 422.971  Negative charged surface: 125.297  Volume: 287
  Hydrophobic surface: 365.317  Hydrophilic surface: 182.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.