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


PUBCHEM-ZINC05822088

 MMsINC code: MMs03401108
Type: Neutral
Formula: C10H23NO3S2
SMILES:   S(S(O)(=O)=O)CCNCC(CCCC)CC
InChI:   InChI=1/C10H23NO3S2/c1-3-5-6-10(4-2)9-11-7-8-15-16(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14)/t10-/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)=-1.03718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.43 g/mol  logS: -3.27346  SlogP: 1.7627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764055  Sterimol/B1: 2.29902  Sterimol/B2: 3.40459  Sterimol/B3: 3.86867
  Sterimol/B4: 8.22902  Sterimol/L: 15.3563 
 
 Surface and Volume Properties
  Accessible surface: 527.045  Positive charged surface: 340.55  Negative charged surface: 186.495  Volume: 256.125
  Hydrophobic surface: 313.466  Hydrophilic surface: 213.579
 
 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: no related molecules available.