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


PUBCHEM-ZINC00356011

 MMsINC code: MMs02661855
Type: Neutral
Formula: C9H13NOS
SMILES:   s1c(ccc1C)C(=O)NC(C)C
InChI:   InChI=1/C9H13NOS/c1-6(2)10-9(11)8-5-4-7(3)12-8/h4-6H,1-3H3,(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)=11.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -2.30549  SlogP: 2.19472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576835  Sterimol/B1: 2.51952  Sterimol/B2: 3.0359  Sterimol/B3: 3.37384
  Sterimol/B4: 5.12042  Sterimol/L: 12.8926 
 
 Surface and Volume Properties
  Accessible surface: 400.47  Positive charged surface: 230.505  Negative charged surface: 169.965  Volume: 182.5
  Hydrophobic surface: 319.224  Hydrophilic surface: 81.246
 
 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.