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


ENAMINE-ZINC03356538

 MMsINC code: MMs01393030
Type: Neutral
Formula: C12H16N2O2S
SMILES:   S(C(C(C)C)C(=O)NC(=O)N)c1ccccc1
InChI:   InChI=1/C12H16N2O2S/c1-8(2)10(11(15)14-12(13)16)17-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H3,13,14,15,16)/t10-/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)=39.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -3.64412  SlogP: 1.9982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15695  Sterimol/B1: 2.15719  Sterimol/B2: 2.51637  Sterimol/B3: 4.64953
  Sterimol/B4: 8.71478  Sterimol/L: 11.7719 
 
 Surface and Volume Properties
  Accessible surface: 468.35  Positive charged surface: 280.241  Negative charged surface: 188.109  Volume: 238.5
  Hydrophobic surface: 273.86  Hydrophilic surface: 194.49
 
 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.