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


NCID-ZINC01707340

 MMsINC code: MMs02335585
Type: Neutral
Formula: C11H20N2O3S
SMILES:   S1C(C)(C)C(NC1(C)C)C(=O)NCC(OC)=O
InChI:   InChI=1/C11H20N2O3S/c1-10(2)8(13-11(3,4)17-10)9(15)12-6-7(14)16-5/h8,13H,6H2,1-5H3,(H,12,15)/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)=84.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.358 g/mol  logS: -2.44374  SlogP: 0.4953  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0873364  Sterimol/B1: 2.3409  Sterimol/B2: 3.90482  Sterimol/B3: 4.66282
  Sterimol/B4: 5.16822  Sterimol/L: 15.0295 
 
 Surface and Volume Properties
  Accessible surface: 476.666  Positive charged surface: 334.578  Negative charged surface: 142.088  Volume: 246.125
  Hydrophobic surface: 293.019  Hydrophilic surface: 183.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.