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


ENAMINE-ZINC03324467

 MMsINC code: MMs01372204
Type: Neutral
Formula: C16H25N3O2S
SMILES:   S=C(NCC)N1CCN(CC1)Cc1cc(OC)ccc1OC
InChI:   InChI=1/C16H25N3O2S/c1-4-17-16(22)19-9-7-18(8-10-19)12-13-11-14(20-2)5-6-15(13)21-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,17,22)

Download   format file 
Drug Similarity  |  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)=104.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -3.19452  SlogP: 1.9822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060768  Sterimol/B1: 3.43884  Sterimol/B2: 3.66849  Sterimol/B3: 4.19541
  Sterimol/B4: 5.8805  Sterimol/L: 18.2588 
 
 Surface and Volume Properties
  Accessible surface: 590.911  Positive charged surface: 460.363  Negative charged surface: 130.548  Volume: 320.625
  Hydrophobic surface: 485.416  Hydrophilic surface: 105.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01372205
ENAMINE-ZINC03324467