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


ENAMINE-ZINC05699480

 MMsINC code: MMs01635223
Type: Ionized
Formula: C13H20NOS+
SMILES:   s1cccc1C(=O)C[NH2+]C1CCCCCC1
InChI:   InChI=1/C13H19NOS/c15-12(13-8-5-9-16-13)10-14-11-6-3-1-2-4-7-11/h5,8-9,11,14H,1-4,6-7,10H2/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)=36.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.375 g/mol  logS: -3.22537  SlogP: 2.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472803  Sterimol/B1: 2.89786  Sterimol/B2: 3.55592  Sterimol/B3: 3.95342
  Sterimol/B4: 3.95907  Sterimol/L: 15.5576 
 
 Surface and Volume Properties
  Accessible surface: 478.187  Positive charged surface: 313.923  Negative charged surface: 164.265  Volume: 246.875
  Hydrophobic surface: 420.682  Hydrophilic surface: 57.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs01635222
ENAMINE-ZINC05699480