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


NCID-ZINC05955420

 MMsINC code: MMs02513100
Type: Neutral
Formula: C16H31OS+
SMILES:   [S+]1(CCCC1)C1CCCCCCCCCCC1O
InChI:   InChI=1/C16H31OS/c17-15-11-7-5-3-1-2-4-6-8-12-16(15)18-13-9-10-14-18/h15-17H,1-14H2/q+1/t15-,16-/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)=162.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.489 g/mol  logS: -4.84912  SlogP: 4.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408176  Sterimol/B1: 2.36589  Sterimol/B2: 4.97868  Sterimol/B3: 5.10793
  Sterimol/B4: 6.28678  Sterimol/L: 11.4359 
 
 Surface and Volume Properties
  Accessible surface: 472.607  Positive charged surface: 382.699  Negative charged surface: 89.9076  Volume: 291.625
  Hydrophobic surface: 444.614  Hydrophilic surface: 27.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.