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


PUBCHEM-ZINC06929976

MMsINC code: MMs03905170

Type: Neutral
Formula: C10H15N3O2S
SMILES:   s1cc(nc1C(N)C)C(=O)N1CCOCC1
InChI:   InChI=1/C10H15N3O2S/c1-7(11)9-12-8(6-16-9)10(14)13-2-4-15-5-3-13/h6-7H,2-5,11H2,1H3/t7-/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)=69.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.315 g/mol  logS: -0.563  SlogP: 0.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742587  Sterimol/B1: 2.1212  Sterimol/B2: 3.17335  Sterimol/B3: 4.01089
  Sterimol/B4: 6.14145  Sterimol/L: 12.9745 
 
 Surface and Volume Properties
  Accessible surface: 439.946  Positive charged surface: 308.649  Negative charged surface: 131.297  Volume: 219.875
  Hydrophobic surface: 312.456  Hydrophilic surface: 127.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.