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


CHEMBLOCK-ZINC04691944

 MMsINC code: MMs00569830
Type: Neutral
Formula: C9H20O4S2
SMILES:   S(C(SCC)C(O)C(O)C(O)CO)CC
InChI:   InChI=1/C9H20O4S2/c1-3-14-9(15-4-2)8(13)7(12)6(11)5-10/h6-13H,3-5H2,1-2H3/t6-,7+,8+/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)=61.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.387 g/mol  logS: -1.29929  SlogP: -0.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995208  Sterimol/B1: 2.39775  Sterimol/B2: 3.35007  Sterimol/B3: 3.69598
  Sterimol/B4: 9.21295  Sterimol/L: 13.1469 
 
 Surface and Volume Properties
  Accessible surface: 487.37  Positive charged surface: 341.003  Negative charged surface: 146.367  Volume: 239.375
  Hydrophobic surface: 257.969  Hydrophilic surface: 229.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.