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


NCID-ZINC04403666

 MMsINC code: MMs02384837
Type: Neutral
Formula: C12H26O7S2
SMILES:   S(C(SCC)C(O)C(O)C(O)C(O)C(O)C(O)CO)CC
InChI:   InChI=1/C12H26O7S2/c1-3-20-12(21-4-2)11(19)10(18)9(17)8(16)7(15)6(14)5-13/h6-19H,3-5H2,1-2H3/t6-,7-,8-,9-,10-,11+/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)=125.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.465 g/mol  logS: -0.69167  SlogP: -2.0236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814326  Sterimol/B1: 2.1399  Sterimol/B2: 2.31709  Sterimol/B3: 4.97919
  Sterimol/B4: 8.08693  Sterimol/L: 17.0213 
 
 Surface and Volume Properties
  Accessible surface: 587.083  Positive charged surface: 408.736  Negative charged surface: 178.347  Volume: 312.625
  Hydrophobic surface: 276.165  Hydrophilic surface: 310.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.