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


PUBCHEM-ZINC06022414

 MMsINC code: MMs03497714
Type: Neutral
Formula: C11H18N2O2S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)C
InChI:   InChI=1/C11H18N2O2S/c1-7(14)4-2-3-5-9-10-8(6-16-9)12-11(15)13-10/h8-10H,2-6H2,1H3,(H2,12,13,15)/t8-,9-,10+/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)=36.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.343 g/mol  logS: -1.71983  SlogP: 1.3012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403334  Sterimol/B1: 2.81985  Sterimol/B2: 3.06136  Sterimol/B3: 4.12655
  Sterimol/B4: 4.25085  Sterimol/L: 15.5251 
 
 Surface and Volume Properties
  Accessible surface: 475.6  Positive charged surface: 329.094  Negative charged surface: 146.506  Volume: 229.625
  Hydrophobic surface: 287.058  Hydrophilic surface: 188.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.