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


ENAMINE-ZINC03357224

 MMsINC code: MMs01393527
Type: Neutral
Formula: C18H26N3S2+
SMILES:   s1cccc1CN(CCC[NH+](C)C)C(=S)NCc1ccccc1
InChI:   InChI=1/C18H25N3S2/c1-20(2)11-7-12-21(15-17-10-6-13-23-17)18(22)19-14-16-8-4-3-5-9-16/h3-6,8-10,13H,7,11-12,14-15H2,1-2H3,(H,19,22)/p+1

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)=27.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.559 g/mol  logS: -4.36966  SlogP: 2.6922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893752  Sterimol/B1: 3.28817  Sterimol/B2: 3.79186  Sterimol/B3: 4.7296
  Sterimol/B4: 8.22269  Sterimol/L: 17.5463 
 
 Surface and Volume Properties
  Accessible surface: 652.998  Positive charged surface: 420.926  Negative charged surface: 232.073  Volume: 359.875
  Hydrophobic surface: 529.811  Hydrophilic surface: 123.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01393528
ENAMINE-ZINC03357224