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


ENAMINE-ZINC05021209

 MMsINC code: MMs01576841
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+

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)=73.3826 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: 0.0151667  Sterimol/B1: 2.63303  Sterimol/B2: 3.19709  Sterimol/B3: 3.49594
  Sterimol/B4: 6.02358  Sterimol/L: 19.803 
 
 Surface and Volume Properties
  Accessible surface: 602.515  Positive charged surface: 363.81  Negative charged surface: 238.705  Volume: 309.875
  Hydrophobic surface: 415.178  Hydrophilic surface: 187.337
 
 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.