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


NCID-ZINC01678693

 MMsINC code: MMs02313388
Type: Neutral
Formula: C11H24O4S2
SMILES:   S(C(SCC)C(O)C(O)C(OC)COC)CC
InChI:   InChI=1/C11H24O4S2/c1-5-16-11(17-6-2)10(13)9(12)8(15-4)7-14-3/h8-13H,5-7H2,1-4H3/t8-,9+,10+/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)=82.7512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.441 g/mol  logS: -1.98965  SlogP: 1.2019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939597  Sterimol/B1: 2.20977  Sterimol/B2: 2.35302  Sterimol/B3: 4.88065
  Sterimol/B4: 8.16488  Sterimol/L: 14.5287 
 
 Surface and Volume Properties
  Accessible surface: 539.807  Positive charged surface: 435.768  Negative charged surface: 104.039  Volume: 277.375
  Hydrophobic surface: 400.217  Hydrophilic surface: 139.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.