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


NCID-ZINC01700291

 MMsINC code: MMs02330038
Type: Neutral
Formula: C5H13NOS
SMILES:   S(CC(O)C)CCN
InChI:   InChI=1/C5H13NOS/c1-5(7)4-8-3-2-6/h5,7H,2-4,6H2,1H3/t5-/m0/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)=19.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.231 g/mol  logS: -0.39845  SlogP: 0.0591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474527  Sterimol/B1: 2.37781  Sterimol/B2: 2.75246  Sterimol/B3: 2.78278
  Sterimol/B4: 3.92299  Sterimol/L: 12.3509 
 
 Surface and Volume Properties
  Accessible surface: 349.346  Positive charged surface: 266.982  Negative charged surface: 82.3647  Volume: 141
  Hydrophobic surface: 184.911  Hydrophilic surface: 164.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02330039
NCID-ZINC01700291