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


NCID-ZINC01758914

 MMsINC code: MMs02366229
Type: Neutral
Formula: C8H15NOS
SMILES:   S1CC(NC(=O)C1CC)CC
InChI:   InChI=1/C8H15NOS/c1-3-6-5-11-7(4-2)8(10)9-6/h6-7H,3-5H2,1-2H3,(H,9,10)/t6-,7-/m1/s1

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)=36.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.28 g/mol  logS: -1.96179  SlogP: 1.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158099  Sterimol/B1: 2.44982  Sterimol/B2: 2.70719  Sterimol/B3: 3.88687
  Sterimol/B4: 4.99518  Sterimol/L: 11.401 
 
 Surface and Volume Properties
  Accessible surface: 364.542  Positive charged surface: 255.875  Negative charged surface: 108.668  Volume: 175
  Hydrophobic surface: 242.079  Hydrophilic surface: 122.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.