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


ENAMINE-ZINC03267848

 MMsINC code: MMs01340541
Type: Ionized
Formula: C15H22N3OS+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+](CC)CC
InChI:   InChI=1/C15H21N3OS/c1-3-18(4-2)9-12-16-14(19)13-10-7-5-6-8-11(10)20-15(13)17-12/h3-9H2,1-2H3,(H,16,17,19)/p+1

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)=21.2618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.427 g/mol  logS: -3.77319  SlogP: 1.32494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977979  Sterimol/B1: 2.29381  Sterimol/B2: 2.56505  Sterimol/B3: 5.95824
  Sterimol/B4: 6.49834  Sterimol/L: 14.962 
 
 Surface and Volume Properties
  Accessible surface: 536.32  Positive charged surface: 390.262  Negative charged surface: 146.058  Volume: 287.25
  Hydrophobic surface: 406.443  Hydrophilic surface: 129.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs01340540
ENAMINE-ZINC03267848