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


PUBCHEM-ZINC05665617

 MMsINC code: MMs03339939
Type: Neutral
Formula: C12H18N2O3S
SMILES:   s1cc(nc1NC(=O)C(CC)C)CC(OCC)=O
InChI:   InChI=1/C12H18N2O3S/c1-4-8(3)11(16)14-12-13-9(7-18-12)6-10(15)17-5-2/h7-8H,4-6H2,1-3H3,(H,13,14,16)/t8-/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)=35.3142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -2.90779  SlogP: 2.23327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0241  Sterimol/B1: 2.94501  Sterimol/B2: 3.01962  Sterimol/B3: 3.32428
  Sterimol/B4: 5.73819  Sterimol/L: 17.7325 
 
 Surface and Volume Properties
  Accessible surface: 531.859  Positive charged surface: 356.825  Negative charged surface: 175.033  Volume: 254.25
  Hydrophobic surface: 371.993  Hydrophilic surface: 159.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.