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


PUBCHEM-ZINC02045027

 MMsINC code: MMs02864528
Type: Neutral
Formula: C7H17NO3S
SMILES:   S(O)(=O)(=O)C(N)CCCCCC
InChI:   InChI=1/C7H17NO3S/c1-2-3-4-5-6-7(8)12(9,10)11/h7H,2-6,8H2,1H3,(H,9,10,11)/t7-/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)=26.4808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.283 g/mol  logS: -1.77304  SlogP: 0.5637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06025  Sterimol/B1: 2.95482  Sterimol/B2: 3.36328  Sterimol/B3: 3.61355
  Sterimol/B4: 4.06688  Sterimol/L: 13.2685 
 
 Surface and Volume Properties
  Accessible surface: 407.199  Positive charged surface: 278.685  Negative charged surface: 128.514  Volume: 182.5
  Hydrophobic surface: 220.911  Hydrophilic surface: 186.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02864529
PUBCHEM-ZINC02045027