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


NCID-ZINC01577294

 MMsINC code: MMs02235555
Type: Ionized
Formula: C8H13N2OS+
SMILES:   s1cccc1CC(=O)NCC[NH3+]
InChI:   InChI=1/C8H12N2OS/c9-3-4-10-8(11)6-7-2-1-5-12-7/h1-2,5H,3-4,6,9H2,(H,10,11)/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)=16.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.271 g/mol  logS: -1.06612  SlogP: -0.35133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952116  Sterimol/B1: 2.30125  Sterimol/B2: 3.06547  Sterimol/B3: 4.43319
  Sterimol/B4: 4.43557  Sterimol/L: 12.6599 
 
 Surface and Volume Properties
  Accessible surface: 403.043  Positive charged surface: 275.515  Negative charged surface: 127.528  Volume: 183
  Hydrophobic surface: 282.411  Hydrophilic surface: 120.632
 
 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:  
   
Parent related molecule:


MMs02235554
NCID-ZINC01577294