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


AURORAFEINCHEMIE-ZINC02107300

 MMsINC code: MMs00450209
Type: Neutral
Formula: C10H20N2O3S
SMILES:   S(CCC(NC(=O)NC(C)C)C(OC)=O)C
InChI:   InChI=1/C10H20N2O3S/c1-7(2)11-10(14)12-8(5-6-16-4)9(13)15-3/h7-8H,5-6H2,1-4H3,(H2,11,12,14)/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)=6.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.347 g/mol  logS: -1.86057  SlogP: 0.9887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576602  Sterimol/B1: 2.94227  Sterimol/B2: 3.02128  Sterimol/B3: 6.06305
  Sterimol/B4: 6.10914  Sterimol/L: 13.345 
 
 Surface and Volume Properties
  Accessible surface: 516.125  Positive charged surface: 364.248  Negative charged surface: 151.877  Volume: 244.25
  Hydrophobic surface: 354.227  Hydrophilic surface: 161.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.