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


MAYBRIDGE-ZINC00075518

 MMsINC code: MMs02127991
Type: Neutral
Formula: C10H15N3O2S
SMILES:   s1cc(nc1NN=C(C)C)CC(OCC)=O
InChI:   InChI=1/C10H15N3O2S/c1-4-15-9(14)5-8-6-16-10(11-8)13-12-7(2)3/h6H,4-5H2,1-3H3,(H,11,13)

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)=48.1099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.315 g/mol  logS: -1.94723  SlogP: 2.05637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284673  Sterimol/B1: 2.66051  Sterimol/B2: 2.90519  Sterimol/B3: 3.37285
  Sterimol/B4: 6.50991  Sterimol/L: 16.1713 
 
 Surface and Volume Properties
  Accessible surface: 500.058  Positive charged surface: 323.049  Negative charged surface: 177.009  Volume: 229.375
  Hydrophobic surface: 390.477  Hydrophilic surface: 109.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.