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


MAYBRIDGE-ZINC00161777

 MMsINC code: MMs02144306
Type: Neutral
Formula: C9H17NOS
SMILES:   S(CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C9H17NOS/c1-2-12-9(11)10-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,10,11)

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)=-9.64446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.307 g/mol  logS: -2.6093  SlogP: 2.7818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557858  Sterimol/B1: 2.97006  Sterimol/B2: 3.20803  Sterimol/B3: 3.74401
  Sterimol/B4: 3.89865  Sterimol/L: 14.0006 
 
 Surface and Volume Properties
  Accessible surface: 414.703  Positive charged surface: 299.078  Negative charged surface: 115.625  Volume: 193.75
  Hydrophobic surface: 310.618  Hydrophilic surface: 104.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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: no related molecules available.