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


ENAMINE-ZINC05021210

 MMsINC code: MMs01576842
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S(CC(=O)N1CC(OC(C1)C)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H19N3O3S/c1-11-8-19(9-12(2)21-11)14(20)10-23-16-18-17-15(22-16)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/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)=78.5795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -5.98753  SlogP: 2.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293897  Sterimol/B1: 2.21231  Sterimol/B2: 3.27947  Sterimol/B3: 4.92836
  Sterimol/B4: 5.86978  Sterimol/L: 18.721 
 
 Surface and Volume Properties
  Accessible surface: 583.986  Positive charged surface: 348.37  Negative charged surface: 235.616  Volume: 310.25
  Hydrophobic surface: 402.179  Hydrophilic surface: 181.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.