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


PUBCHEM-ZINC02005275

 MMsINC code: MMs02845701
Type: Neutral
Formula: C6H11NOS
SMILES:   S1CCNC1(C(=O)C)C
InChI:   InChI=1/C6H11NOS/c1-5(8)6(2)7-3-4-9-6/h7H,3-4H2,1-2H3/t6-/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)=29.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.226 g/mol  logS: -1.22008  SlogP: 0.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207672  Sterimol/B1: 2.64046  Sterimol/B2: 3.37057  Sterimol/B3: 3.57945
  Sterimol/B4: 4.37128  Sterimol/L: 9.35988 
 
 Surface and Volume Properties
  Accessible surface: 314.21  Positive charged surface: 206.795  Negative charged surface: 107.414  Volume: 141.75
  Hydrophobic surface: 213.001  Hydrophilic surface: 101.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.