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


NCID-ZINC05004408

 MMsINC code: MMs02426638
Type: Neutral
Formula: C6H10O3S
SMILES:   S1C2C1C(OC2CO)OC
InChI:   InChI=1/C6H10O3S/c1-8-6-5-4(10-5)3(2-7)9-6/h3-7H,2H2,1H3/t3-,4-,5-,6+/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)=55.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: -0.84357  SlogP: -0.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13893  Sterimol/B1: 2.61889  Sterimol/B2: 3.16537  Sterimol/B3: 3.56496
  Sterimol/B4: 5.5898  Sterimol/L: 9.32625 
 
 Surface and Volume Properties
  Accessible surface: 341.321  Positive charged surface: 238.199  Negative charged surface: 103.123  Volume: 144.75
  Hydrophobic surface: 215.146  Hydrophilic surface: 126.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.