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


AURORAFEINCHEMIE-ZINC05350114

 MMsINC code: MMs00474705
Type: Neutral
Formula: C12H22N2O3S
SMILES:   S(CCC(NC(=O)NC1CCCC1)C(OC)=O)C
InChI:   InChI=1/C12H22N2O3S/c1-17-11(15)10(7-8-18-2)14-12(16)13-9-5-3-4-6-9/h9-10H,3-8H2,1-2H3,(H2,13,14,16)/t10-/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)=12.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.385 g/mol  logS: -2.16207  SlogP: 1.5229  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671672  Sterimol/B1: 2.13195  Sterimol/B2: 3.38234  Sterimol/B3: 3.41939
  Sterimol/B4: 10.6743  Sterimol/L: 13.6444 
 
 Surface and Volume Properties
  Accessible surface: 557.784  Positive charged surface: 403.052  Negative charged surface: 154.733  Volume: 269.375
  Hydrophobic surface: 437.838  Hydrophilic surface: 119.946
 
 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.