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


NCID-ZINC04723061

 MMsINC code: MMs02398048
Type: Neutral
Formula: C9H14O4S
SMILES:   S1CC1C1OC2OC(OC2C1O)(C)C
InChI:   InChI=1/C9H14O4S/c1-9(2)12-7-5(10)6(4-3-14-4)11-8(7)13-9/h4-8,10H,3H2,1-2H3/t4-,5-,6-,7+,8+/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)=62.6452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.273 g/mol  logS: -1.84543  SlogP: 0.3391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147448  Sterimol/B1: 2.95574  Sterimol/B2: 3.73853  Sterimol/B3: 4.33818
  Sterimol/B4: 4.57223  Sterimol/L: 12.1086 
 
 Surface and Volume Properties
  Accessible surface: 404.822  Positive charged surface: 246.792  Negative charged surface: 158.03  Volume: 194.625
  Hydrophobic surface: 220.887  Hydrophilic surface: 183.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.